├── Biphenyl Example.ipynb ├── Figures.ipynb ├── README.md ├── code ├── BO.py ├── confab_no_evaluations.py ├── energy_diff.py ├── get_rmsd.py ├── get_rmsd_5_rotor.py ├── get_tfd.py ├── get_tfd_5_rotor.py ├── ref_point.py └── uniform_search.py ├── molecules ├── JP_set.smi ├── biphenyl.cml ├── biphenyl.sdf ├── omegacsd_CDBMPI10.pdf ├── omegacsd_CDBMPI10_BO_lowest.sdf ├── omegacsd_CDBMPI10_confab_lowest.sdf ├── omegacsd_FUPFIF.pdf ├── omegacsd_FUPFIF_BO_lowest.sdf ├── omegacsd_FUPFIF_confab_lowest.sdf ├── omegapdb_1sn5.pdf ├── omegapdb_1sn5_BO_lowest.sdf ├── omegapdb_1sn5_confab_lowest.sdf ├── step_1.pdf ├── step_15.pdf ├── step_2.pdf ├── step_3.pdf └── step_4.pdf ├── parameter_file ├── five_rotatable_bond.txt ├── four_rotatable_bond.txt ├── platinum_1.txt ├── platinum_2.txt ├── rdkit_list.txt ├── six_rotatable_bond.txt └── three_rotatable_bond.txt └── result ├── confab_no_evaluation ├── five_confab_no.txt ├── four_confab_no.txt ├── one_confab_no.txt ├── six_confab_no.txt ├── three_confab_no.txt └── two_confab_no.txt ├── energy ├── five_123.txt ├── five_200_123.txt ├── five_200_234.txt ├── five_200_345.txt ├── five_200_456.txt ├── five_234.txt ├── five_321.txt ├── five_345.txt ├── five_456.txt ├── four_1234.txt ├── four_2345.txt ├── four_321.txt ├── four_3456.txt ├── four_4567.txt ├── one_123.txt ├── one_1234.txt ├── one_234.txt ├── one_2345.txt ├── one_321.txt ├── one_345.txt ├── one_3456.txt ├── one_456.txt ├── one_4567.txt ├── six_123.txt ├── six_234.txt ├── six_321.txt ├── six_345.txt ├── six_456.txt ├── three_123.txt ├── three_234.txt ├── three_321.txt ├── three_345.txt ├── three_456.txt ├── two_123.txt ├── two_234.txt ├── two_321.txt ├── two_345.txt └── two_456.txt ├── rmsd ├── five_bo_rmsd_ref.txt ├── five_confab_rmsd_ref.txt ├── four_bo_rmsd_ref.txt ├── four_confab_rmsd_ref.txt ├── one_bo_rmsd_ref.txt ├── one_confab_rmsd_ref.txt ├── six_bo_rmsd_ref.txt ├── six_confab_rmsd_ref.txt ├── three_bo_rmsd_ref.txt ├── three_confab_rmsd_ref.txt ├── two_bo_rmsd_ref.txt └── two_confab_rmsd_ref.txt ├── summary ├── five_200_iter_summary.txt ├── five_200_lowest_point.txt ├── five_iter_summary.txt ├── five_lowest_point.txt ├── five_lowest_point_include_200_iterations.txt ├── four_iter_summary.txt ├── four_lowest_point.txt ├── one_iter_summary.txt ├── one_lowest_point.txt ├── six_iter_summary.txt ├── six_lowest_point.txt ├── three_iter_summary.txt ├── three_lowest_point.txt ├── two_iter_summary.txt └── two_lowest_point.txt └── tfd ├── five_bo_tfd_ref.txt ├── five_confab_tfd_ref.txt ├── four_bo_tfd_ref.txt ├── four_confab_tfd_ref.txt ├── one_bo_tfd_ref.txt ├── one_confab_tfd_ref.txt ├── six_bo_tfd_ref.txt ├── six_confab_tfd_ref.txt ├── three_bo_tfd_ref.txt ├── three_confab_tfd_ref.txt ├── two_bo_tfd_ref.txt └── two_confab_tfd_ref.txt /README.md: -------------------------------------------------------------------------------- 1 | # Conformer-Geometry 2 | 3 | parameter_file: periodicty for each molecules 4 | 5 | Code File: 6 | Code for Bayesian Optimization, uniform random search, computing RMSD, TFD, Energy Difference 7 | 8 | Result: 9 | energy difference, RMSD, TFD 10 | 11 | molecules: 12 | SMILES of the JP set, SDF file of molecules shown in main text 13 | 14 | Jupyter notebook: 15 | Use to generate the figures and tables in the paper. 16 | -------------------------------------------------------------------------------- /code/BO.py: -------------------------------------------------------------------------------- 1 | 2 | import GPy 3 | import GPyOpt 4 | import numpy as np 5 | import pandas as pd 6 | import math 7 | import sys 8 | import os 9 | import random 10 | import pybel 11 | from pybel import ob 12 | 13 | 14 | # Load molecules sequentially 15 | source = '/path/to/data/' 16 | 17 | # Change parameter file for different set of molecules 18 | parameter_file = pd.read_table(os.dirname(os.getcwd()) + "/parameter_file/four_rotatable_bond.txt", delimiter=",", header=None) 19 | 20 | ff = pybel._forcefields['mmff94'] 21 | 22 | def energy(): 23 | return ff.Energy(False) 24 | 25 | rl = ob.OBRotorList() 26 | 27 | def calculate_energy(torsion_angles): 28 | output = [] 29 | for j in range(torsion_angles.shape[0]): 30 | for i in range(torsion_angles.shape[1]): 31 | rotors[i].SetToAngle(currentCoords, torsion_angles[j,i]) 32 | molecule.OBMol.SetCoordinates(currentCoords) 33 | ff.SetCoordinates(molecule.OBMol) 34 | output.append(ff.Energy()) 35 | return np.array(output).reshape([torsion_angles.shape[0],1]) 36 | 37 | set_seed = [123, 234, 345, 456] 38 | 39 | for paths, dirs, files in os.walk(source): 40 | if paths == source: 41 | continue 42 | for x in files: 43 | para_loc = np.argwhere([parameter_file.iloc[i,0] == os.path.basename(paths) for i in range(len(parameter_file))]).item() 44 | if x.endswith("base.sdf"): 45 | # load molecules 46 | molecule = pybel.readfile('sdf', os.path.join(paths, x)).next() 47 | # Property of molecule 48 | rl.Setup(molecule.OBMol) 49 | ff.Setup(molecule.OBMol) 50 | number = rl.Size() 51 | print(number) 52 | currentCoords = molecule.OBMol.GetCoordinates() 53 | rotIterator = rl.BeginRotors() 54 | dimensions = rl.Size() 55 | period_parameter = parameter_file.iloc[para_loc,1:].tolist() 56 | for seeds in set_seed: 57 | np.random.seed(seeds) 58 | rotor = rl.BeginRotor(rotIterator) 59 | rotors = [] 60 | angles = [] 61 | while rotor is not None: 62 | angle = rotor.CalcTorsion(currentCoords) 63 | angles.append(angle) 64 | rotors.append(rotor) 65 | rotor = rl.NextRotor(rotIterator) 66 | 67 | # Bayesian Optimization 68 | # Set Budget 69 | if number<=3: 70 | max_iter = 45 71 | elif np.logical_and(number>=4, number<8): 72 | max_iter = 95 73 | else: 74 | max_iter = 245 75 | 76 | design_domain = [{'name': 'torsion_{}'.format(x), 'type': 'continuous', 'domain': (0, 2*math.pi)} for x in range(number)] 77 | 78 | # ARD1=True : allow different period parameters 79 | periodic = GPy.kern.StdPeriodic(input_dim=dimensions, period = period_parameter, ARD1=True) 80 | rbfs = GPy.kern.RBF(input_dim=dimensions) 81 | locally_periodic = GPy.kern.Prod([periodic,rbfs]) 82 | lperiodic = periodic*rbfs 83 | 84 | model = GPyOpt.models.GPModel(kernel=locally_periodic, exact_feval=True,optimize_restarts=10,verbose=False) 85 | objective = GPyOpt.core.task.SingleObjective(calculate_energy) 86 | space = GPyOpt.Design_space(design_domain) 87 | aquisition_optimizer = GPyOpt.optimization.AcquisitionOptimizer(space) 88 | initial_design = GPyOpt.experiment_design.initial_design('random', space, 5) 89 | 90 | acquisition_EI = GPyOpt.acquisitions.AcquisitionEI(model, space, optimizer=aquisition_optimizer) 91 | acquisition_lcb = GPyOpt.acquisitions.AcquisitionLCB(model, space, optimizer=aquisition_optimizer) 92 | 93 | evaluator_EI = GPyOpt.core.evaluators.Sequential(acquisition_EI) 94 | evaluator_LCB = GPyOpt.core.evaluators.Sequential(acquisition_lcb) 95 | 96 | EI_bo = GPyOpt.methods.ModularBayesianOptimization(model, space, objective, acquisition_EI, evaluator_EI, initial_design, normalize_Y=True) 97 | 98 | lcb_bo = GPyOpt.methods.ModularBayesianOptimization(model, space, objective, acquisition_lcb, evaluator_LCB, initial_design, normalize_Y=True) 99 | 100 | EI_bo.run_optimization(max_iter = max_iter, evaluations_file=os.path.join(paths,'EI_evaluation_{}.txt'.format(seeds))) 101 | 102 | lcb_bo.run_optimization(max_iter = max_iter, evaluations_file=os.path.join(paths, 'lcb_evaluation_{}.txt'.format(seeds))) 103 | 104 | 105 | for i in range(len(EI_bo.x_opt)): 106 | angle = EI_bo.x_opt[i] 107 | angles[i] = angle 108 | rotors[i].SetToAngle(currentCoords, angle) 109 | molecule.OBMol.SetCoordinates(currentCoords) 110 | 111 | write_EI_file = pybel.Outputfile('sdf', os.path.join(paths, 'EI_bayes_{}.sdf'.format(seeds)), overwrite=True) 112 | write_EI_file.write(molecule) 113 | write_EI_file.close() 114 | 115 | for i in range(len(lcb_bo.x_opt)): 116 | angle = lcb_bo.x_opt[i] 117 | angles[i] = angle 118 | rotors[i].SetToAngle(currentCoords, angle) 119 | molecule.OBMol.SetCoordinates(currentCoords) 120 | 121 | write_LCB_file = pybel.Outputfile('sdf', os.path.join(paths, "LCB_bayes_{}.sdf".format(seeds)), overwrite=True) 122 | write_LCB_file.write(molecule) 123 | write_LCB_file.close() 124 | 125 | # remove object after each loop 126 | del EI_bo, lcb_bo 127 | 128 | -------------------------------------------------------------------------------- /code/confab_no_evaluations.py: -------------------------------------------------------------------------------- 1 | import re, os 2 | import numpy as np 3 | import pandas as pd 4 | 5 | # Get the number of conformers evaluated in Confab 6 | 7 | def check_log(file_in): 8 | name = [] 9 | target= [] 10 | for paths, dirs, files in os.walk(file_in): 11 | if paths == file_in: 12 | continue 13 | for x in files: 14 | if x.endswith('log.txt'): 15 | f = open(os.path.join(paths, x), 'r') 16 | for l in f.readlines(): 17 | match = re.match("..generated (\d+) conformers", l) 18 | if match: name.append(int (match.groups()[0])) 19 | f.close() 20 | target.append(os.path.basename(paths)) 21 | return name, target 22 | 23 | source_1 = "/path/to/data/" 24 | result = check_log(source_1) 25 | data_frame = pd.DataFrame({"target": result[1], "Number": result[0]}) 26 | print(np.max(result[0])) 27 | print(result[1][np.argmax(result[0])]) 28 | data_frame.to_csv(os.path.dirname(os.getcwd()) + "/result/confab_no_evaluation/six_confab_no.txt", index=False) 29 | -------------------------------------------------------------------------------- /code/energy_diff.py: -------------------------------------------------------------------------------- 1 | import numpy as np 2 | import sys, os 3 | import pandas as pd 4 | import pybel 5 | from pybel import ob 6 | import openbabel 7 | 8 | 9 | # Force Field --- MMFF94 10 | ff = pybel._forcefields['mmff94'] 11 | 12 | # function to compute energy 13 | def energy(): 14 | return ff.Energy(False) 15 | 16 | # function to get energy difference between conformers generated by BO/uniform and lowest energy conformation found by Confab 17 | def energy_analysis(file_in, seed): 18 | energy_uniform = [] 19 | energy_EI = [] 20 | energy_LCB = [] 21 | energy_confab = [] 22 | energy_200_uniform = [] 23 | energy_200_EI = [] 24 | energy_200_LCB = [] 25 | path_record = [] 26 | 27 | for paths, dirs, files in os.walk(file_in): 28 | if paths == file_in: 29 | continue 30 | 31 | path_record.append(os.path.basename(paths)) 32 | for x in files: 33 | 34 | ## read molecules (uniform search, BO with EI, BO with LCB) 35 | if x.endswith('uniform_{}.sdf'.format(seed)): 36 | uniform_ob = pybel.readfile('sdf', os.path.join(paths, x)).next() 37 | ff.Setup(uniform_ob.OBMol) 38 | energy_uniform.append(energy()) 39 | 40 | if x.endswith('EI_bayes_{}.sdf'.format(seed)): 41 | EI_ob = pybel.readfile('sdf', os.path.join(paths, x)).next() 42 | ff.Setup(EI_ob.OBMol) 43 | energy_EI.append(energy()) 44 | 45 | if x.endswith('LCB_bayes_{}.sdf'.format(seed)): 46 | LCB_ob = pybel.readfile('sdf', os.path.join(paths, x)).next() 47 | ff.Setup(LCB_ob.OBMol) 48 | energy_LCB.append(energy()) 49 | 50 | ## read lowest energy conformation from Confab 51 | if x.endswith('confab.sdf'): 52 | confabs_ob = pybel.readfile('sdf', os.path.join(paths, x)).next() 53 | ff.Setup(confabs_ob.OBMol) 54 | energy_confab.append(energy()) 55 | 56 | ## read molecules (200 iterations) 57 | if x.endswith('uniform_200_{}.sdf'.format(seed)): 58 | uniform_ob = pybel.readfile('sdf', os.path.join(paths, x)).next() 59 | ff.Setup(uniform_ob.OBMol) 60 | energy_200_uniform.append(energy()) 61 | 62 | if x.endswith('EI_bayes_200_{}.sdf'.format(seed)): 63 | EI_ob = pybel.readfile('sdf', os.path.join(paths, x)).next() 64 | ff.Setup(EI_ob.OBMol) 65 | energy_200_EI.append(energy()) 66 | 67 | if x.endswith('LCB_bayes_200_{}.sdf'.format(seed)): 68 | LCB_ob = pybel.readfile('sdf', os.path.join(paths, x)).next() 69 | ff.Setup(LCB_ob.OBMol) 70 | energy_200_LCB.append(energy()) 71 | 72 | 73 | if any(energy_200_EI) == True: 74 | 75 | EI_difference = np.array(energy_200_EI) - np.array(energy_confab) 76 | LCB_difference = np.array(energy_200_LCB) - np.array(energy_confab) 77 | uniform_difference = np.array(energy_200_uniform) - np.array(energy_confab) 78 | 79 | else: 80 | 81 | EI_difference = np.array(energy_EI) - np.array(energy_confab) 82 | LCB_difference = np.array(energy_LCB) - np.array(energy_confab) 83 | uniform_difference = np.array(energy_uniform) - np.array(energy_confab) 84 | 85 | data = pd.DataFrame({"Target": path_record, "Uniform": uniform_difference, "EI": EI_difference,"LCB": LCB_difference, "N_rot": 4}, columns = ["Target","Uniform", "EI", "LCB", "N_rot"]) 86 | 87 | return data 88 | 89 | 90 | 91 | # Example: get the energy difference for molecules with one rotatable bond 92 | # Change "file_input" and "file_name" to get energy difference for other molecules 93 | # lowest energy conformation found by Confab is used as reference 94 | # Negative energy difference indicate better energy 95 | # 96 | # seeds for molecules with one to six rotatable bonds except four rotatable bonds (100 iterations): 123, 234, 345, 456, 321 97 | # seeds for molecules with four rotatable bonds (100 iterations) : 1234, 2345, 3456, 4567, 321 98 | # seeds for molecules with five rotatable bonds (200 iterations) : 123, 234, 345, 456 99 | 100 | file_input = '/path/to/data/' 101 | seeds = [1234, 2345, 3456, 4567, 321] 102 | for seed in seeds: 103 | result = energy_analysis(file_input, seed) 104 | file_name = "four_{}.txt".format(seed) 105 | result.to_csv(os.path.join(os.path.dir(os.getcwd()) + '/result/energy', file_name), sep=',', index=None) 106 | del result 107 | 108 | 109 | -------------------------------------------------------------------------------- /code/get_rmsd.py: -------------------------------------------------------------------------------- 1 | import numpy as np 2 | import sys, os 3 | import pandas as pd 4 | import pybel 5 | from pybel import ob 6 | import openbabel 7 | from scipy.stats import wilcoxon 8 | import matplotlib.pyplot as plt 9 | from itertools import chain 10 | 11 | ff = pybel._forcefields['mmff94'] 12 | def energy(): 13 | return ff.Energy(False) 14 | 15 | 16 | def get_rmsd(source, file_in, seed): 17 | 18 | confab_rmsd_uniform = [] 19 | confab_rmsd_EI = [] 20 | confab_rmsd_LCB = [] 21 | 22 | bo_rmsd_confab = [] 23 | bo_rmsd_uniform = [] 24 | bo_rmsd_EI = [] 25 | bo_rmsd_LCB = [] 26 | 27 | bo_check_EI = [] 28 | bo_check_LCB = [] 29 | confab_check_EI = [] 30 | confab_check_LCB = [] 31 | 32 | bo_target = [] 33 | confab_target = [] 34 | 35 | for i in range(len(file_in)): 36 | if file_in.iloc[i,2] == "Yes": 37 | basenames = file_in.iloc[i,0] + '/' +file_in.iloc[i,1] + '.sdf' 38 | inputs = os.path.join(source,basenames) 39 | ref_mol = pybel.readfile("sdf", inputs).next() 40 | bo_target.append(file_in.iloc[i,0]) 41 | 42 | # read EI_bayes 43 | EI_bases = file_in.iloc[i,0] + "/EI_bayes_{}.sdf".format(seed) 44 | EI_input = os.path.join(source, EI_bases) 45 | EI_mol = pybel.readfile("sdf", EI_input).next() 46 | 47 | # read LCB_bayes 48 | LCB_bases = file_in.iloc[i,0] + "/LCB_bayes_{}.sdf".format(seed) 49 | LCB_input = os.path.join(source, LCB_bases) 50 | LCB_mol = pybel.readfile("sdf", LCB_input).next() 51 | 52 | # read uniform 53 | uniform_bases = file_in.iloc[i,0] + "/uniform_{}.sdf".format(seed) 54 | uniform_input = os.path.join(source, uniform_bases) 55 | uniform_mol = pybel.readfile("sdf", uniform_input).next() 56 | 57 | # read confab 58 | confab_bases = file_in.iloc[i,0] + "/confab.sdf" 59 | confab_input = os.path.join(source, confab_bases) 60 | confab_mol = pybel.readfile("sdf", confab_input).next() 61 | 62 | # compute RMSD 63 | align = pybel.ob.OBAlign() 64 | align.SetRefMol(ref_mol.OBMol) 65 | 66 | # RMSD EI 67 | align.SetTargetMol(EI_mol.OBMol) 68 | align.Align() 69 | bo_rmsd_EI.append(align.GetRMSD()) 70 | 71 | # RMSD LCB 72 | align.SetTargetMol(LCB_mol.OBMol) 73 | align.Align() 74 | bo_rmsd_LCB.append(align.GetRMSD()) 75 | 76 | # RMSD Confab 77 | align.SetTargetMol(confab_mol.OBMol) 78 | align.Align() 79 | bo_rmsd_confab.append(align.GetRMSD()) 80 | 81 | # RMSD Uniform 82 | align.SetTargetMol(uniform_mol.OBMol) 83 | align.Align() 84 | bo_rmsd_uniform.append(align.GetRMSD()) 85 | 86 | 87 | else: 88 | basenames = file_in.iloc[i,0] + '/confab.sdf' 89 | inputs = os.path.join(source, basenames) 90 | ref_mol = pybel.readfile("sdf", inputs).next() 91 | confab_target.append(file_in.iloc[i,0]) 92 | 93 | # read EI_bayes 94 | EI_bases = file_in.iloc[i,0] + "/EI_bayes_{}.sdf".format(seed) 95 | EI_input = os.path.join(source, EI_bases) 96 | EI_mol = pybel.readfile("sdf", EI_input).next() 97 | 98 | # read LCB_bayes 99 | LCB_bases = file_in.iloc[i,0] + "/LCB_bayes_{}.sdf".format(seed) 100 | LCB_input = os.path.join(source, LCB_bases) 101 | LCB_mol = pybel.readfile("sdf", LCB_input).next() 102 | 103 | # read uniform 104 | uniform_bases = file_in.iloc[i,0] + "/uniform_{}.sdf".format(seed) 105 | uniform_input = os.path.join(source, uniform_bases) 106 | uniform_mol = pybel.readfile("sdf", uniform_input).next() 107 | 108 | # compute RMSD 109 | align = pybel.ob.OBAlign() 110 | align.SetRefMol(ref_mol.OBMol) 111 | 112 | # RMSD EI 113 | align.SetTargetMol(EI_mol.OBMol) 114 | align.Align() 115 | confab_rmsd_EI.append(align.GetRMSD()) 116 | 117 | # RMSD LCB 118 | align.SetTargetMol(LCB_mol.OBMol) 119 | align.Align() 120 | confab_rmsd_LCB.append(align.GetRMSD()) 121 | 122 | # RMSD Uniform 123 | align.SetTargetMol(uniform_mol.OBMol) 124 | align.Align() 125 | confab_rmsd_uniform.append(align.GetRMSD()) 126 | 127 | bo_data = pd.DataFrame({"target": bo_target, "Uniform": bo_rmsd_uniform, "EI": bo_rmsd_EI, "LCB": bo_rmsd_LCB, "Confab": bo_rmsd_confab, "N_rot":1}, columns = ["target", "Uniform", "EI", "LCB", "Confab", "N_rot"]) 128 | confab_data = pd.DataFrame({'target': confab_target, "Uniform": confab_rmsd_uniform, "EI": confab_rmsd_EI, "LCB": confab_rmsd_LCB, "N_rot":1}, columns = ["target","Uniform","EI","LCB", "N_rot"]) 129 | return confab_data, bo_data 130 | 131 | 132 | source = "/path/to/data/" 133 | # {x}_lowest_point x is the number of rotatable bond 134 | file_in = pd.read_csv(os.path.dirname(os.getcwd()) + "/result/summary/one_lowest_point.txt") 135 | 136 | output = get_rmsd(source, file_in, 321) 137 | output[0].to_csv(os.path.dirname(os.getcwd()) + '/result/rmsd/one_confab_rmsd_ref.txt', index=False) 138 | output[1].to_csv(os.path.dirname(os.getcwd()) + '/result/rmsd/one_bo_rmsd_ref.txt', index=False) 139 | 140 | 141 | -------------------------------------------------------------------------------- /code/get_rmsd_5_rotor.py: -------------------------------------------------------------------------------- 1 | import numpy as np 2 | import sys, os 3 | import pandas as pd 4 | import pybel 5 | from pybel import ob 6 | import openbabel 7 | from scipy.stats import wilcoxon 8 | import matplotlib.pyplot as plt 9 | from itertools import chain 10 | 11 | ff = pybel._forcefields['mmff94'] 12 | def energy(): 13 | return ff.Energy(False) 14 | 15 | def get_rmsd(source_1, source_2, file_in, seed): 16 | 17 | confab_rmsd_uniform = [] 18 | confab_rmsd_EI = [] 19 | confab_rmsd_LCB = [] 20 | 21 | bo_rmsd_confab = [] 22 | bo_rmsd_uniform = [] 23 | bo_rmsd_EI = [] 24 | bo_rmsd_LCB = [] 25 | 26 | bo_check_EI = [] 27 | bo_check_LCB = [] 28 | confab_check_EI = [] 29 | confab_check_LCB = [] 30 | 31 | bo_target = [] 32 | confab_target = [] 33 | 34 | for i in range(len(file_in)): 35 | if file_in.iloc[i,2] == "Yes": 36 | if "200" in str(file_in.iloc[i,1]): 37 | print(file_in.iloc[i,1]) 38 | basenames = file_in.iloc[i,0] + '/'+ file_in.iloc[i,1] + '.sdf' 39 | inputs = os.path.join(source_2, basenames) 40 | ref_mol = pybel.readfile("sdf", inputs).next() 41 | else: 42 | basenames = file_in.iloc[i,0] +'/' + file_in.iloc[i,1] + '.sdf' 43 | inputs = os.path.join(source_1, basenames) 44 | ref_mol = pybel.readfile("sdf", inputs).next() 45 | 46 | bo_target.append(file_in.iloc[i,0]) 47 | 48 | # read EI_bayes 49 | EI_bases = file_in.iloc[i,0] + "/EI_bayes_{}.sdf".format(seed) 50 | EI_input = os.path.join(source_1, EI_bases) 51 | EI_mol = pybel.readfile("sdf", EI_input).next() 52 | 53 | # read LCB_bayes 54 | LCB_bases = file_in.iloc[i,0] + "/LCB_bayes_{}.sdf".format(seed) 55 | LCB_input = os.path.join(source_1, LCB_bases) 56 | LCB_mol = pybel.readfile("sdf", LCB_input).next() 57 | 58 | # read uniform 59 | uniform_bases = file_in.iloc[i,0] + "/uniform_{}.sdf".format(seed) 60 | uniform_input = os.path.join(source_1, uniform_bases) 61 | uniform_mol = pybel.readfile("sdf", uniform_input).next() 62 | 63 | # read confab 64 | confab_bases = file_in.iloc[i,0] + "/confab.sdf" 65 | confab_input = os.path.join(source_1, confab_bases) 66 | confab_mol = pybel.readfile("sdf", confab_input).next() 67 | 68 | # compute RMSD 69 | align = pybel.ob.OBAlign() 70 | align.SetRefMol(ref_mol.OBMol) 71 | 72 | # RMSD EI 73 | align.SetTargetMol(EI_mol.OBMol) 74 | align.Align() 75 | bo_rmsd_EI.append(align.GetRMSD()) 76 | 77 | # RMSD LCB 78 | align.SetTargetMol(LCB_mol.OBMol) 79 | align.Align() 80 | bo_rmsd_LCB.append(align.GetRMSD()) 81 | 82 | # RMSD Confab 83 | align.SetTargetMol(confab_mol.OBMol) 84 | align.Align() 85 | bo_rmsd_confab.append(align.GetRMSD()) 86 | 87 | # RMSD Uniform 88 | align.SetTargetMol(uniform_mol.OBMol) 89 | align.Align() 90 | bo_rmsd_uniform.append(align.GetRMSD()) 91 | 92 | 93 | else: 94 | basenames = file_in.iloc[i,0] + '/confab.sdf' 95 | inputs = os.path.join(source_1, basenames) 96 | ref_mol = pybel.readfile("sdf", inputs).next() 97 | confab_target.append(file_in.iloc[i,0]) 98 | 99 | # read EI_bayes 100 | EI_bases = file_in.iloc[i,0] + "/EI_bayes_{}.sdf".format(seed) 101 | EI_input = os.path.join(source_1, EI_bases) 102 | EI_mol = pybel.readfile("sdf", EI_input).next() 103 | 104 | # read LCB_bayes 105 | LCB_bases = file_in.iloc[i,0] + "/LCB_bayes_{}.sdf".format(seed) 106 | LCB_input = os.path.join(source_1, LCB_bases) 107 | LCB_mol = pybel.readfile("sdf", LCB_input).next() 108 | 109 | # read uniform 110 | uniform_bases = file_in.iloc[i,0] + "/uniform_{}.sdf".format(seed) 111 | uniform_input = os.path.join(source_1, uniform_bases) 112 | uniform_mol = pybel.readfile("sdf", uniform_input).next() 113 | 114 | # compute RMSD 115 | align = pybel.ob.OBAlign() 116 | align.SetRefMol(ref_mol.OBMol) 117 | 118 | # RMSD EI 119 | align.SetTargetMol(EI_mol.OBMol) 120 | align.Align() 121 | confab_rmsd_EI.append(align.GetRMSD()) 122 | 123 | # RMSD LCB 124 | align.SetTargetMol(LCB_mol.OBMol) 125 | align.Align() 126 | confab_rmsd_LCB.append(align.GetRMSD()) 127 | 128 | # RMSD Uniform 129 | align.SetTargetMol(uniform_mol.OBMol) 130 | align.Align() 131 | confab_rmsd_uniform.append(align.GetRMSD()) 132 | 133 | bo_data = pd.DataFrame({"target": bo_target, "Uniform": bo_rmsd_uniform, "EI": bo_rmsd_EI, "LCB": bo_rmsd_LCB, "Confab": bo_rmsd_confab, "N_rot":5}, columns = ["target", "Uniform", "EI", "LCB", "Confab", "N_rot"]) 134 | confab_data = pd.DataFrame({'target': confab_target, "Uniform": confab_rmsd_uniform, "EI": confab_rmsd_EI, "LCB": confab_rmsd_LCB, "N_rot":5}, columns = ["target","Uniform","EI","LCB", "N_rot"]) 135 | return confab_data, bo_data 136 | 137 | 138 | source_1 = "/path/to/data/" # 5 rotor -- 100 iterations 139 | source_2 = "/path/to/data/" # 5 rotor -- 200 iterations 140 | file_in = pd.read_csv(os.path.dirname(os.getcwd()) + "/result/summary/five_lowest_point_include_200_iterations.txt") 141 | output = get_rmsd(source_1, source_2, file_in, 321) 142 | output[0].to_csv(os.path.dirname(os.getcwd()) + '/result/rmsd/five_confab_rmsd_ref.txt', index=False) 143 | output[1].to_csv(os.path.dirname(os.getcwd()) + '/result/rmsd/five_bo_rmsd_ref.txt', index=False) 144 | 145 | 146 | -------------------------------------------------------------------------------- /code/get_tfd.py: -------------------------------------------------------------------------------- 1 | import numpy as np 2 | import sys, os 3 | import pandas as pd 4 | from rdkit import Chem 5 | from rdkit.Chem import TorsionFingerprints as TFP 6 | 7 | def get_tfd(source, file_in, seed): 8 | 9 | confab_tfd_uniform = [] 10 | confab_tfd_EI = [] 11 | confab_tfd_LCB = [] 12 | 13 | bo_tfd_confab = [] 14 | bo_tfd_uniform = [] 15 | bo_tfd_EI = [] 16 | bo_tfd_LCB = [] 17 | 18 | bo_check_EI = [] 19 | bo_check_LCB = [] 20 | confab_check_EI = [] 21 | confab_check_LCB = [] 22 | 23 | bo_target = [] 24 | confab_target = [] 25 | 26 | for i in range(len(file_in)): 27 | if file_in.iloc[i,2] == "Yes": 28 | basenames = file_in.iloc[i,0] + '/' + file_in.iloc[i,1] + '.sdf' 29 | inputs = os.path.join(source,basenames) 30 | ref_mol = Chem.SDMolSupplier(inputs) 31 | bo_target.append(file_in.iloc[i,0]) 32 | 33 | # read EI_bayes 34 | EI_bases = file_in.iloc[i,0] + "/EI_bayes_{}.sdf".format(seed) 35 | EI_input = os.path.join(source, EI_bases) 36 | EI_mol = Chem.SDMolSupplier(EI_input) 37 | 38 | # read LCB_bayes 39 | LCB_bases = file_in.iloc[i,0] + "/LCB_bayes_{}.sdf".format(seed) 40 | LCB_input = os.path.join(source, LCB_bases) 41 | LCB_mol = Chem.SDMolSupplier(LCB_input) 42 | 43 | # read uniform 44 | uniform_bases = file_in.iloc[i,0] + "/uniform_{}.sdf".format(seed) 45 | uniform_input = os.path.join(source, uniform_bases) 46 | uniform_mol = Chem.SDMolSupplier(uniform_input) 47 | 48 | # read confab 49 | confab_bases = file_in.iloc[i,0] + "/confab.sdf" 50 | confab_input = os.path.join(source, confab_bases) 51 | confab_mol = Chem.SDMolSupplier(confab_input) 52 | 53 | 54 | bo_tfd_EI.append(TFP.GetTFDBetweenMolecules(EI_mol[0], ref_mol[0])) 55 | bo_tfd_LCB.append(TFP.GetTFDBetweenMolecules(LCB_mol[0], ref_mol[0])) 56 | bo_tfd_confab.append(TFP.GetTFDBetweenMolecules(confab_mol[0], ref_mol[0])) 57 | bo_tfd_uniform.append(TFP.GetTFDBetweenMolecules(uniform_mol[0], ref_mol[0])) 58 | 59 | 60 | else: 61 | basenames = file_in.iloc[i,0] + '/confab.sdf' 62 | inputs = os.path.join(source, basenames) 63 | ref_mol = Chem.SDMolSupplier(inputs) 64 | confab_target.append(file_in.iloc[i,0]) 65 | 66 | # read EI_bayes 67 | EI_bases = file_in.iloc[i,0] + "/EI_bayes_{}.sdf".format(seed) 68 | EI_input = os.path.join(source, EI_bases) 69 | EI_mol = Chem.SDMolSupplier(EI_input) 70 | 71 | # read LCB_bayes 72 | LCB_bases = file_in.iloc[i,0] + "/LCB_bayes_{}.sdf".format(seed) 73 | LCB_input = os.path.join(source, LCB_bases) 74 | LCB_mol = Chem.SDMolSupplier(LCB_input) 75 | 76 | # read uniform 77 | uniform_bases = file_in.iloc[i,0] + "/uniform_{}.sdf".format(seed) 78 | uniform_input = os.path.join(source, uniform_bases) 79 | uniform_mol = Chem.SDMolSupplier(uniform_input) 80 | 81 | 82 | confab_tfd_EI.append(TFP.GetTFDBetweenMolecules(EI_mol[0], ref_mol[0])) 83 | confab_tfd_LCB.append(TFP.GetTFDBetweenMolecules(LCB_mol[0], ref_mol[0])) 84 | confab_tfd_uniform.append(TFP.GetTFDBetweenMolecules(uniform_mol[0], ref_mol[0])) 85 | 86 | bo_data = pd.DataFrame({"target": bo_target, "Uniform": bo_tfd_uniform, "EI": bo_tfd_EI, "LCB": bo_tfd_LCB, "Confab": bo_tfd_confab, "N_rot":6}, columns = ["target", "Uniform", "EI", "LCB", "Confab","N_rot"]) 87 | confab_data = pd.DataFrame({'target': confab_target, "Uniform": confab_tfd_uniform, "EI": confab_tfd_EI, "LCB": confab_tfd_LCB, "N_rot":6}, columns = ["target","Uniform","EI","LCB", "N_rot"]) 88 | return confab_data, bo_data 89 | 90 | 91 | source = "/path/to/data/" 92 | file_in = pd.read_csv(os.path.dirname(os.getcwd()) + "/result/summary/six_lowest_point.txt") 93 | output = get_tfd(source, file_in, 321) 94 | output[0].to_csv(os.path.dirname(os.getcwd()) + '/result/tfd/six_confab_tfd_ref.txt', index=False) 95 | output[1].to_csv(os.path.dirname(os.getcwd()) + '/result/tfd/six_bo_tfd_ref.txt', index=False) 96 | 97 | 98 | -------------------------------------------------------------------------------- /code/get_tfd_5_rotor.py: -------------------------------------------------------------------------------- 1 | import numpy as np 2 | import sys, os 3 | import pandas as pd 4 | from rdkit import Chem 5 | from rdkit.Chem import TorsionFingerprints as TFP 6 | 7 | def get_tfd(source_1, source_2, file_in, seed): 8 | 9 | confab_tfd_uniform = [] 10 | confab_tfd_EI = [] 11 | confab_tfd_LCB = [] 12 | 13 | bo_tfd_confab = [] 14 | bo_tfd_uniform = [] 15 | bo_tfd_EI = [] 16 | bo_tfd_LCB = [] 17 | 18 | bo_check_EI = [] 19 | bo_check_LCB = [] 20 | confab_check_EI = [] 21 | confab_check_LCB = [] 22 | 23 | bo_target = [] 24 | confab_target = [] 25 | 26 | for i in range(len(file_in)): 27 | print(file_in.iloc[i,0]) 28 | if file_in.iloc[i,2] == "Yes": 29 | if "200" in str(file_in.iloc[i,1]): 30 | basenames = file_in.iloc[i,0] + '/' + file_in.iloc[i,1] + '.sdf' 31 | inputs = os.path.join(source_2, basenames) 32 | ref_mol = Chem.SDMolSupplier(inputs) 33 | 34 | else: 35 | basenames = file_in.iloc[i,0] +'/' + file_in.iloc[i,1] + '.sdf' 36 | inputs = os.path.join(source_1, basenames) 37 | ref_mol = Chem.SDMolSupplier(inputs) 38 | 39 | bo_target.append(file_in.iloc[i,0]) 40 | 41 | # read EI_bayes 42 | EI_bases = file_in.iloc[i,0] + "/EI_bayes_{}.sdf".format(seed) 43 | EI_input = os.path.join(source_1, EI_bases) 44 | EI_mol = Chem.SDMolSupplier(EI_input) 45 | 46 | # read LCB_bayes 47 | LCB_bases = file_in.iloc[i,0] + "/LCB_bayes_{}.sdf".format(seed) 48 | LCB_input = os.path.join(source_1, LCB_bases) 49 | LCB_mol = Chem.SDMolSupplier(LCB_input) 50 | 51 | # read uniform 52 | uniform_bases = file_in.iloc[i,0] + "/uniform_{}.sdf".format(seed) 53 | uniform_input = os.path.join(source_1, uniform_bases) 54 | uniform_mol = Chem.SDMolSupplier(uniform_input) 55 | 56 | # read confab 57 | confab_bases = file_in.iloc[i,0] + "/confab.sdf" 58 | confab_input = os.path.join(source_1, confab_bases) 59 | confab_mol = Chem.SDMolSupplier(confab_input) 60 | 61 | 62 | bo_tfd_EI.append(TFP.GetTFDBetweenMolecules(EI_mol[0], ref_mol[0])) 63 | bo_tfd_LCB.append(TFP.GetTFDBetweenMolecules(LCB_mol[0], ref_mol[0])) 64 | bo_tfd_confab.append(TFP.GetTFDBetweenMolecules(confab_mol[0], ref_mol[0])) 65 | bo_tfd_uniform.append(TFP.GetTFDBetweenMolecules(uniform_mol[0], ref_mol[0])) 66 | 67 | 68 | else: 69 | basenames = file_in.iloc[i,0] + '/confab.sdf' 70 | inputs = os.path.join(source_1, basenames) 71 | ref_mol = Chem.SDMolSupplier(inputs) 72 | confab_target.append(file_in.iloc[i,0]) 73 | 74 | # read EI_bayes 75 | EI_bases = file_in.iloc[i,0] + "/EI_bayes_{}.sdf".format(seed) 76 | EI_input = os.path.join(source_1, EI_bases) 77 | EI_mol = Chem.SDMolSupplier(EI_input) 78 | 79 | # read LCB_bayes 80 | LCB_bases = file_in.iloc[i,0] + "/LCB_bayes_{}.sdf".format(seed) 81 | LCB_input = os.path.join(source_1, LCB_bases) 82 | LCB_mol = Chem.SDMolSupplier(LCB_input) 83 | 84 | # read uniform 85 | uniform_bases = file_in.iloc[i,0] + "/uniform_{}.sdf".format(seed) 86 | uniform_input = os.path.join(source_1, uniform_bases) 87 | uniform_mol = Chem.SDMolSupplier(uniform_input) 88 | 89 | 90 | confab_tfd_EI.append(TFP.GetTFDBetweenMolecules(EI_mol[0], ref_mol[0])) 91 | confab_tfd_LCB.append(TFP.GetTFDBetweenMolecules(LCB_mol[0], ref_mol[0])) 92 | confab_tfd_uniform.append(TFP.GetTFDBetweenMolecules(uniform_mol[0], ref_mol[0])) 93 | 94 | bo_data = pd.DataFrame({"target": bo_target, "Uniform": bo_tfd_uniform, "EI": bo_tfd_EI, "LCB": bo_tfd_LCB, "Confab": bo_tfd_confab, "N_rot": 5}, columns = ["target", "Uniform", "EI", "LCB", "Confab", "N_rot"]) 95 | confab_data = pd.DataFrame({'target': confab_target, "Uniform": confab_tfd_uniform, "EI": confab_tfd_EI, "LCB": confab_tfd_LCB, "N_rot":5}, columns = ["target","Uniform","EI","LCB", "N_rot"]) 96 | return confab_data, bo_data 97 | 98 | 99 | source_1 = "/path/to/data" # 5 rotor -- 100 iterations 100 | source_2 = "/path/to/data" # 5 rotor -- 200 iterations 101 | file_in = pd.read_csv(os.path.dirname(os.getcwd()) + "/result/summary/five_lowest_point_include_200_iterations.txt") 102 | output = get_tfd(source_1, source_2, file_in, 321) 103 | output[0].to_csv(os.path.dirname(os.getcwd()) + '/result/summary/five_confab_tfd_ref.txt', index=False) 104 | output[1].to_csv(os.path.dirname(os.getcwd()) + '/result/summary/five_bo_tfd_ref.txt', index=False) 105 | 106 | 107 | -------------------------------------------------------------------------------- /code/uniform_search.py: -------------------------------------------------------------------------------- 1 | 2 | # Pybel 3 | from __future__ import print_function 4 | import sys 5 | import os 6 | import math 7 | import random 8 | import pybel 9 | from pybel import ob 10 | import numpy as np 11 | from numpy.random import seed 12 | 13 | 14 | # Seed for 5 rotor (200 iterations) 123,234,345,456 15 | # Seed for 1-6 rotor (except four rotor) 123, 234, 345,456,321 16 | # Seed for 4 rotor 1234,2345,3456,4567,321 17 | seeds = [123,234,345,456] 18 | ff = pybel._forcefields['mmff94'] 19 | 20 | def energy(): 21 | return ff.Energy(False) 22 | 23 | rl = ob.OBRotorList() 24 | 25 | source = '/path/to/data/' 26 | for dirpath, subdirs, files in os.walk(source): 27 | print(dirpath) 28 | #if os.path.exists(os.path.join(dirpath, "uniform.sdf")):continue 29 | for x in files: 30 | if x.endswith('base.sdf'): 31 | input_file = os.path.join(dirpath, x) 32 | print(input_file) 33 | mol = pybel.readfile('sdf', input_file).next() 34 | rl.Setup(mol.OBMol) 35 | if rl.Size()<=3: 36 | K = 50 37 | elif np.logical_and(rl.Size()>=4, rl.Size()<=7): 38 | K = 200 39 | else: 40 | K = 250 41 | 42 | currentCoords = mol.OBMol.GetCoordinates() 43 | rotIterator = rl.BeginRotors() 44 | rotor = rl.BeginRotor(rotIterator) 45 | rotors = [] 46 | angles = [] 47 | # Get the rotors and angles 48 | while rotor is not None: 49 | angle = rotor.CalcTorsion(currentCoords) 50 | angles.append(angle) 51 | rotors.append(rotor) 52 | rotor = rl.NextRotor(rotIterator) 53 | 54 | for seed in seeds: 55 | min_energy = [] 56 | min_angle = np.empty([K,rl.Size()]) 57 | for j in range(K): 58 | for i in range(len(angles)): 59 | angle = random.uniform(0, 2.0 * math.pi) 60 | angles[i] = angle 61 | rotors[i].SetToAngle(currentCoords, angle) 62 | mol.OBMol.SetCoordinates(currentCoords) 63 | ff.SetCoordinates(mol.OBMol) 64 | if j==0: 65 | min_energy = energy() 66 | min_angle[j,] = angles 67 | elif energy()>=min_energy: 68 | min_energy = min_energy 69 | min_angle[j,] = min_angle[j-1,] 70 | else: 71 | min_energy = energy() 72 | min_angle[j,] = angles 73 | 74 | 75 | for i in range(len(angles)): 76 | angle = min_angle[K-1,i] 77 | angles[i] = angle 78 | rotors[i].SetToAngle(currentCoords, angle) 79 | mol.OBMol.SetCoordinates(currentCoords) 80 | 81 | change_name = input_file.strip('base.sdf') 82 | new_name = change_name + 'uniform_{}.sdf'.format(seed) 83 | write_file = pybel.Outputfile('sdf', new_name, overwrite=True) 84 | write_file.write(mol) 85 | write_file.close() 86 | -------------------------------------------------------------------------------- /molecules/biphenyl.cml: -------------------------------------------------------------------------------- 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | 11 | 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | 31 | 32 | 33 | 34 | 35 | 36 | 37 | 38 | 39 | 40 | 41 | 42 | 43 | 44 | 45 | 46 | 47 | 48 | 49 | 50 | 51 | 52 | -------------------------------------------------------------------------------- /molecules/biphenyl.sdf: -------------------------------------------------------------------------------- 1 | 2 | OpenBabel05081813453D 3 | 4 | 22 23 0 0 0 0 0 0 0 0999 V2000 5 | -2.7975 -0.0223 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 6 | -2.0597 0.8530 -0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 7 | -2.1395 -0.9595 0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 8 | -2.5685 1.5857 -1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 9 | -3.8831 0.0254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 | -0.7424 -1.0180 0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 11 | 0.0263 -0.1469 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 12 | -0.1123 1.4742 -1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 13 | -0.6628 0.7888 -0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 14 | -0.2543 -1.7494 1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 15 | -2.7107 -1.6444 1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 16 | 1.5026 -0.2117 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17 | 2.1786 -1.4437 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 18 | 3.5756 -1.5067 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 19 | 5.4120 -0.3841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20 | 2.2844 0.9556 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 21 | 1.6174 -2.3738 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 22 | 4.2629 1.8129 0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 23 | 3.6814 0.8959 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 24 | 4.3264 -0.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25 | 1.8070 1.9317 0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 26 | 4.0741 -2.4715 -0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 27 | 1 2 2 0 0 0 0 28 | 1 5 1 0 0 0 0 29 | 1 3 1 0 0 0 0 30 | 2 4 1 0 0 0 0 31 | 2 9 1 0 0 0 0 32 | 3 11 1 0 0 0 0 33 | 6 3 2 0 0 0 0 34 | 6 10 1 0 0 0 0 35 | 7 6 1 0 0 0 0 36 | 7 12 1 0 0 0 0 37 | 9 7 2 0 0 0 0 38 | 9 8 1 0 0 0 0 39 | 12 13 1 0 0 0 0 40 | 12 16 2 0 0 0 0 41 | 13 17 1 0 0 0 0 42 | 14 13 2 0 0 0 0 43 | 14 22 1 0 0 0 0 44 | 16 19 1 0 0 0 0 45 | 16 21 1 0 0 0 0 46 | 19 18 1 0 0 0 0 47 | 19 20 2 0 0 0 0 48 | 20 15 1 0 0 0 0 49 | 20 14 1 0 0 0 0 50 | M END 51 | $$$$ 52 | -------------------------------------------------------------------------------- /molecules/omegacsd_CDBMPI10.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lucianlschan/Conformer-Geometry/c9544149fb3c7c7b1be80655535beaddc1117d54/molecules/omegacsd_CDBMPI10.pdf -------------------------------------------------------------------------------- /molecules/omegacsd_CDBMPI10_BO_lowest.sdf: -------------------------------------------------------------------------------- 1 | omegacsd_CDBMPI10 2 | OpenBabel10211809143D 3 | 4 | 46 48 0 0 1 0 0 0 0 0999 V2000 5 | 1.8557 0.8857 -0.8463 O 0 0 0 0 0 0 0 0 0 0 0 0 6 | 2.3748 0.0988 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 7 | 3.0319 0.5461 1.0990 N 0 0 0 0 0 0 0 0 0 0 0 0 8 | 4.1782 -0.0890 1.7909 C 0 0 1 0 0 0 0 0 0 0 0 0 9 | 5.3843 0.8763 1.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 10 | 5.0061 2.1950 2.4343 N 0 0 0 0 0 0 0 0 0 0 0 0 11 | 3.9327 2.8174 1.5867 C 0 0 1 0 0 0 0 0 0 0 0 0 12 | 2.6871 1.8926 1.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 13 | 3.4953 4.2703 1.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 14 | 5.6526 2.5488 3.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 15 | 6.4499 1.7870 4.1861 O 0 0 0 0 0 0 0 0 0 0 0 0 16 | 5.5010 3.8639 4.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 17 | 4.3599 4.2231 4.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 18 | 4.1711 5.5468 5.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 19 | 5.2001 6.4746 5.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 20 | 6.4302 6.0693 4.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 21 | 6.5797 4.7706 4.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 22 | 3.7545 -0.5783 3.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 23 | 2.3098 -1.3407 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 24 | 1.4667 -2.1604 0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 25 | 1.3744 -3.5295 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 26 | 2.1220 -4.0903 -0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 27 | 2.9840 -3.2912 -1.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 28 | 3.0994 -1.9244 -1.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 29 | 4.5323 -0.9471 1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 30 | 5.7825 1.0633 0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 31 | 6.1905 0.4002 2.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 32 | 4.3610 2.7820 0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 33 | 1.8906 2.3389 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 34 | 2.2911 1.7836 2.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 35 | 2.7259 4.4005 2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 36 | 3.0003 4.5923 0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 37 | 4.3312 4.9511 1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 38 | 3.5898 3.4831 5.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 39 | 3.2153 5.8551 5.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 40 | 5.0499 7.5078 5.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 41 | 7.2629 6.7669 4.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 42 | 7.5343 4.4610 3.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 43 | 3.4876 0.2514 3.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 44 | 4.5641 -1.1371 3.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 45 | 2.8784 -1.2319 3.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 46 | 0.8878 -1.7331 1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 47 | 0.7267 -4.1545 0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 48 | 2.0466 -5.1549 -1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 49 | 3.5755 -3.7337 -2.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 50 | 3.8200 -1.3371 -1.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 51 | 1 2 2 0 0 0 0 52 | 2 3 1 0 0 0 0 53 | 2 19 1 0 0 0 0 54 | 3 4 1 0 0 0 0 55 | 3 8 1 0 0 0 0 56 | 4 5 1 0 0 0 0 57 | 4 18 1 0 0 0 0 58 | 4 25 1 6 0 0 0 59 | 5 6 1 0 0 0 0 60 | 5 26 1 0 0 0 0 61 | 5 27 1 0 0 0 0 62 | 6 7 1 0 0 0 0 63 | 6 10 1 0 0 0 0 64 | 7 8 1 0 0 0 0 65 | 7 9 1 0 0 0 0 66 | 7 28 1 6 0 0 0 67 | 8 29 1 0 0 0 0 68 | 8 30 1 0 0 0 0 69 | 9 31 1 0 0 0 0 70 | 9 32 1 0 0 0 0 71 | 9 33 1 0 0 0 0 72 | 10 11 2 0 0 0 0 73 | 10 12 1 0 0 0 0 74 | 12 13 1 0 0 0 0 75 | 12 17 2 0 0 0 0 76 | 13 14 2 0 0 0 0 77 | 13 34 1 0 0 0 0 78 | 14 15 1 0 0 0 0 79 | 14 35 1 0 0 0 0 80 | 15 16 2 0 0 0 0 81 | 15 36 1 0 0 0 0 82 | 16 17 1 0 0 0 0 83 | 16 37 1 0 0 0 0 84 | 17 38 1 0 0 0 0 85 | 18 39 1 0 0 0 0 86 | 18 40 1 0 0 0 0 87 | 18 41 1 0 0 0 0 88 | 19 20 1 0 0 0 0 89 | 19 24 2 0 0 0 0 90 | 20 21 2 0 0 0 0 91 | 20 42 1 0 0 0 0 92 | 21 22 1 0 0 0 0 93 | 21 43 1 0 0 0 0 94 | 22 23 2 0 0 0 0 95 | 22 44 1 0 0 0 0 96 | 23 24 1 0 0 0 0 97 | 23 45 1 0 0 0 0 98 | 24 46 1 0 0 0 0 99 | M END 100 | $$$$ 101 | -------------------------------------------------------------------------------- /molecules/omegacsd_CDBMPI10_confab_lowest.sdf: -------------------------------------------------------------------------------- 1 | omegacsd_CDBMPI10 2 | OpenBabel08201816313D 3 | 4 | 46 48 0 0 1 0 0 0 0 0999 V2000 5 | 1.4261 0.7193 -0.5364 O 0 0 0 0 0 0 0 0 0 0 0 0 6 | 2.3748 0.0988 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 7 | 3.0319 0.5461 1.0990 N 0 0 0 0 0 0 0 0 0 0 0 0 8 | 4.1782 -0.0890 1.7909 C 0 0 1 0 0 0 0 0 0 0 0 0 9 | 5.3843 0.8763 1.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 10 | 5.0061 2.1950 2.4343 N 0 0 0 0 0 0 0 0 0 0 0 0 11 | 3.9327 2.8174 1.5867 C 0 0 1 0 0 0 0 0 0 0 0 0 12 | 2.6871 1.8926 1.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 13 | 3.4953 4.2703 1.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 14 | 5.6526 2.5488 3.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 15 | 6.4804 1.8040 4.1644 O 0 0 0 0 0 0 0 0 0 0 0 0 16 | 5.4641 3.8463 4.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 17 | 4.2784 4.5614 4.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 18 | 4.2217 5.8774 4.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 19 | 5.3020 6.4199 5.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 20 | 6.4201 5.6336 5.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 21 | 6.5105 4.3533 5.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 22 | 3.7545 -0.5783 3.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 23 | 2.8094 -1.1128 -0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 24 | 2.6204 -1.1047 -2.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 25 | 2.9658 -2.2147 -2.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 26 | 3.5080 -3.3421 -2.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 27 | 3.6743 -3.3726 -0.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 28 | 3.2997 -2.2713 -0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 29 | 4.5323 -0.9471 1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 30 | 5.7825 1.0633 0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 31 | 6.1905 0.4002 2.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 32 | 4.3610 2.7820 0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 33 | 1.8906 2.3389 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 34 | 2.2911 1.7836 2.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 35 | 2.7259 4.4005 2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 36 | 3.0003 4.5923 0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 37 | 4.3312 4.9511 1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 38 | 3.4090 4.1128 3.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 39 | 3.3417 6.4822 4.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 40 | 5.2618 7.4479 5.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 41 | 7.2284 6.0229 6.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 42 | 7.3935 3.7477 5.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 43 | 3.4876 0.2514 3.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 44 | 4.5641 -1.1371 3.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 45 | 2.8784 -1.2319 3.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 46 | 2.1854 -0.2325 -2.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 47 | 2.8018 -2.1990 -4.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 48 | 3.7841 -4.2051 -2.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 49 | 4.0876 -4.2586 -0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 50 | 3.3853 -2.3431 0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 51 | 1 2 2 0 0 0 0 52 | 2 3 1 0 0 0 0 53 | 2 19 1 0 0 0 0 54 | 3 4 1 0 0 0 0 55 | 3 8 1 0 0 0 0 56 | 4 5 1 0 0 0 0 57 | 4 18 1 0 0 0 0 58 | 4 25 1 6 0 0 0 59 | 5 6 1 0 0 0 0 60 | 5 26 1 0 0 0 0 61 | 5 27 1 0 0 0 0 62 | 6 7 1 0 0 0 0 63 | 6 10 1 0 0 0 0 64 | 7 8 1 0 0 0 0 65 | 7 9 1 0 0 0 0 66 | 7 28 1 6 0 0 0 67 | 8 29 1 0 0 0 0 68 | 8 30 1 0 0 0 0 69 | 9 31 1 0 0 0 0 70 | 9 32 1 0 0 0 0 71 | 9 33 1 0 0 0 0 72 | 10 11 2 0 0 0 0 73 | 10 12 1 0 0 0 0 74 | 12 13 1 0 0 0 0 75 | 12 17 2 0 0 0 0 76 | 13 14 2 0 0 0 0 77 | 13 34 1 0 0 0 0 78 | 14 15 1 0 0 0 0 79 | 14 35 1 0 0 0 0 80 | 15 16 2 0 0 0 0 81 | 15 36 1 0 0 0 0 82 | 16 17 1 0 0 0 0 83 | 16 37 1 0 0 0 0 84 | 17 38 1 0 0 0 0 85 | 18 39 1 0 0 0 0 86 | 18 40 1 0 0 0 0 87 | 18 41 1 0 0 0 0 88 | 19 20 1 0 0 0 0 89 | 19 24 2 0 0 0 0 90 | 20 21 2 0 0 0 0 91 | 20 42 1 0 0 0 0 92 | 21 22 1 0 0 0 0 93 | 21 43 1 0 0 0 0 94 | 22 23 2 0 0 0 0 95 | 22 44 1 0 0 0 0 96 | 23 24 1 0 0 0 0 97 | 23 45 1 0 0 0 0 98 | 24 46 1 0 0 0 0 99 | M END 100 | $$$$ 101 | -------------------------------------------------------------------------------- /molecules/omegacsd_FUPFIF.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lucianlschan/Conformer-Geometry/c9544149fb3c7c7b1be80655535beaddc1117d54/molecules/omegacsd_FUPFIF.pdf -------------------------------------------------------------------------------- /molecules/omegacsd_FUPFIF_BO_lowest.sdf: -------------------------------------------------------------------------------- 1 | omegacsd_FUPFIF 2 | OpenBabel10211809173D 3 | 4 | 41 42 0 0 1 0 0 0 0 0999 V2000 5 | 2.9812 0.1727 0.9745 O 0 0 0 0 0 0 0 0 0 0 0 0 6 | 2.3998 -0.3023 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 7 | 3.0713 -0.7717 -1.1403 N 0 0 0 0 0 0 0 0 0 0 0 0 8 | 4.4687 -0.4964 -1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 9 | 2.3064 -1.6607 -2.0633 C 0 0 1 0 0 0 0 0 0 0 0 0 10 | 3.1359 -2.2040 -3.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 11 | 1.5892 -2.7857 -1.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 12 | 0.2075 -2.9617 -1.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 13 | -0.4739 -4.0273 -0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 14 | 0.2065 -4.9312 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 15 | 1.5712 -4.7601 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 16 | 2.2556 -3.6882 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 17 | 0.9209 -0.4166 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 18 | 0.0041 0.3375 -0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 19 | -1.3637 0.0619 -0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 20 | -1.7995 -0.8543 0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 21 | -0.9156 -1.4579 1.2526 N 0 3 0 0 0 0 0 0 0 0 0 0 22 | 0.4201 -1.2753 1.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 23 | 1.2422 -1.9598 2.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 24 | 0.3890 1.4596 -1.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 25 | 4.9029 0.2766 -0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 26 | 4.5527 -0.1251 -2.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 27 | 5.0390 -1.4246 -1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 28 | 1.5371 -1.0295 -2.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 29 | 3.9689 -2.8413 -2.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 30 | 3.5634 -1.3811 -3.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 31 | 2.5129 -2.8040 -3.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 32 | -0.3495 -2.2836 -2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 33 | -1.5415 -4.1556 -1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 34 | -0.3177 -5.7739 0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 35 | 2.1083 -5.4758 0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 36 | 3.3207 -3.5966 -0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 37 | -2.0916 0.5776 -1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 38 | -2.8450 -1.1011 0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 39 | -1.2756 -2.0786 1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 40 | 0.6305 -2.6567 2.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 41 | 1.6386 -1.2230 2.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 42 | 2.0601 -2.5347 1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 43 | 1.4278 1.7697 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 44 | -0.2270 2.3396 -1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 45 | 0.2155 1.1593 -2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 46 | 1 2 2 0 0 0 0 47 | 2 3 1 0 0 0 0 48 | 2 13 1 0 0 0 0 49 | 3 4 1 0 0 0 0 50 | 3 5 1 0 0 0 0 51 | 4 21 1 0 0 0 0 52 | 4 22 1 0 0 0 0 53 | 4 23 1 0 0 0 0 54 | 5 6 1 0 0 0 0 55 | 5 7 1 0 0 0 0 56 | 5 24 1 6 0 0 0 57 | 6 25 1 0 0 0 0 58 | 6 26 1 0 0 0 0 59 | 6 27 1 0 0 0 0 60 | 7 8 1 0 0 0 0 61 | 7 12 2 0 0 0 0 62 | 8 9 2 0 0 0 0 63 | 8 28 1 0 0 0 0 64 | 9 10 1 0 0 0 0 65 | 9 29 1 0 0 0 0 66 | 10 11 2 0 0 0 0 67 | 10 30 1 0 0 0 0 68 | 11 12 1 0 0 0 0 69 | 11 31 1 0 0 0 0 70 | 12 32 1 0 0 0 0 71 | 13 14 1 0 0 0 0 72 | 13 18 2 0 0 0 0 73 | 14 15 2 0 0 0 0 74 | 14 20 1 0 0 0 0 75 | 15 16 1 0 0 0 0 76 | 15 33 1 0 0 0 0 77 | 16 17 2 0 0 0 0 78 | 16 34 1 0 0 0 0 79 | 17 18 1 0 0 0 0 80 | 17 35 1 0 0 0 0 81 | 18 19 1 0 0 0 0 82 | 19 36 1 0 0 0 0 83 | 19 37 1 0 0 0 0 84 | 19 38 1 0 0 0 0 85 | 20 39 1 0 0 0 0 86 | 20 40 1 0 0 0 0 87 | 20 41 1 0 0 0 0 88 | M CHG 1 17 1 89 | M END 90 | $$$$ 91 | -------------------------------------------------------------------------------- /molecules/omegacsd_FUPFIF_confab_lowest.sdf: -------------------------------------------------------------------------------- 1 | omegacsd_FUPFIF 2 | OpenBabel08201816313D 3 | 4 | 41 42 0 0 1 0 0 0 0 0999 V2000 5 | 1.2214 -0.5590 0.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 6 | 2.3998 -0.3023 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 7 | 3.0713 -0.7717 -1.1403 N 0 0 0 0 0 0 0 0 0 0 0 0 8 | 4.4687 -0.4964 -1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 9 | 2.3064 -1.6607 -2.0633 C 0 0 1 0 0 0 0 0 0 0 0 0 10 | 2.1675 -1.1089 -3.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 11 | 2.8420 -3.0905 -2.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 12 | 2.3123 -4.0187 -1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 13 | 2.7130 -5.3571 -1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 14 | 3.6477 -5.7920 -2.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 15 | 4.1992 -4.8819 -2.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 16 | 3.8099 -3.5384 -2.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 17 | 3.0561 0.6127 0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 18 | 4.4322 0.5714 1.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 19 | 4.9690 1.5580 2.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 20 | 4.1331 2.4795 2.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 21 | 2.8105 2.4118 2.5226 N 0 3 0 0 0 0 0 0 0 0 0 0 22 | 2.2297 1.5175 1.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 23 | 0.7324 1.5311 1.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 24 | 5.3805 -0.4915 0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 25 | 4.9029 0.2766 -0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 26 | 4.5527 -0.1251 -2.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 27 | 5.0390 -1.4246 -1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 28 | 1.2812 -1.6945 -1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 29 | 3.1337 -0.9975 -4.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 30 | 1.6887 -0.1226 -3.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 31 | 1.5528 -1.7734 -4.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 32 | 1.5586 -3.7135 -0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 33 | 2.2778 -6.0641 -0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 34 | 3.9421 -6.8376 -2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 35 | 4.9228 -5.2246 -3.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 36 | 4.2532 -2.8634 -3.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 37 | 6.0409 1.5954 2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 38 | 4.4895 3.2589 3.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 39 | 2.2133 3.0649 3.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 40 | 0.3415 2.4005 2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 41 | 0.3412 0.6437 2.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 42 | 0.3401 1.5794 0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 43 | 4.8665 -1.3412 0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 44 | 5.9621 -0.8853 1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 45 | 6.0790 -0.0613 0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 46 | 1 2 2 0 0 0 0 47 | 2 3 1 0 0 0 0 48 | 2 13 1 0 0 0 0 49 | 3 4 1 0 0 0 0 50 | 3 5 1 0 0 0 0 51 | 4 21 1 0 0 0 0 52 | 4 22 1 0 0 0 0 53 | 4 23 1 0 0 0 0 54 | 5 6 1 0 0 0 0 55 | 5 7 1 0 0 0 0 56 | 5 24 1 1 0 0 0 57 | 6 25 1 0 0 0 0 58 | 6 26 1 0 0 0 0 59 | 6 27 1 0 0 0 0 60 | 7 8 1 0 0 0 0 61 | 7 12 2 0 0 0 0 62 | 8 9 2 0 0 0 0 63 | 8 28 1 0 0 0 0 64 | 9 10 1 0 0 0 0 65 | 9 29 1 0 0 0 0 66 | 10 11 2 0 0 0 0 67 | 10 30 1 0 0 0 0 68 | 11 12 1 0 0 0 0 69 | 11 31 1 0 0 0 0 70 | 12 32 1 0 0 0 0 71 | 13 14 1 0 0 0 0 72 | 13 18 2 0 0 0 0 73 | 14 15 2 0 0 0 0 74 | 14 20 1 0 0 0 0 75 | 15 16 1 0 0 0 0 76 | 15 33 1 0 0 0 0 77 | 16 17 2 0 0 0 0 78 | 16 34 1 0 0 0 0 79 | 17 18 1 0 0 0 0 80 | 17 35 1 0 0 0 0 81 | 18 19 1 0 0 0 0 82 | 19 36 1 0 0 0 0 83 | 19 37 1 0 0 0 0 84 | 19 38 1 0 0 0 0 85 | 20 39 1 0 0 0 0 86 | 20 40 1 0 0 0 0 87 | 20 41 1 0 0 0 0 88 | M CHG 1 17 1 89 | M END 90 | $$$$ 91 | -------------------------------------------------------------------------------- /molecules/omegapdb_1sn5.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lucianlschan/Conformer-Geometry/c9544149fb3c7c7b1be80655535beaddc1117d54/molecules/omegapdb_1sn5.pdf -------------------------------------------------------------------------------- /molecules/omegapdb_1sn5_BO_lowest.sdf: -------------------------------------------------------------------------------- 1 | omegapdb_1sn5 2 | OpenBabel10211809183D 3 | 4 | 35 36 0 0 1 0 0 0 0 0999 V2000 5 | -0.6595 1.1960 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 6 | 0.7350 1.1857 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 7 | 1.4499 -0.0210 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 8 | 0.7967 -1.2316 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 9 | -0.5985 -1.2190 0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 10 | -1.3212 -0.0234 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 11 | -1.6868 -2.9559 0.6444 I 0 0 0 0 0 0 0 0 0 0 0 0 12 | 1.4354 -2.4490 0.1078 O 0 0 0 0 0 0 0 0 0 0 0 0 13 | 1.9472 -2.8656 1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 14 | 1.8966 -2.1226 2.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 15 | 2.6139 -2.5582 3.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 16 | 3.2925 -3.7779 3.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 17 | 3.2699 -4.5605 2.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 18 | 2.6025 -4.1005 1.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 19 | 4.0115 -4.2575 4.6403 O 0 0 0 0 0 0 0 0 0 0 0 0 20 | 2.7351 -1.2986 5.2804 I 0 0 0 0 0 0 0 0 0 0 0 0 21 | 3.4778 0.1439 -0.8111 I 0 0 0 0 0 0 0 0 0 0 0 0 22 | -1.4534 2.4846 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 23 | -2.2733 2.7949 -1.3870 C 0 0 1 0 0 0 0 0 0 0 0 0 24 | -3.7343 2.3260 -1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 25 | -4.1786 1.7710 -0.2598 O 0 0 0 0 0 0 0 0 0 0 0 0 26 | -4.5179 2.6057 -2.3223 O 0 0 0 0 0 0 0 0 0 0 0 0 27 | -2.2489 4.2674 -1.5996 N 0 0 0 0 0 0 0 0 0 0 0 0 28 | 1.2791 2.1232 -0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 29 | -2.4073 -0.0360 0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 30 | 1.3589 -1.1806 2.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 31 | 3.7990 -5.5092 2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 32 | 2.6241 -4.6891 0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 33 | 3.9290 -3.6126 5.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 34 | -0.7331 3.2895 0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 35 | -2.1377 2.4798 0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 36 | -1.8401 2.3458 -2.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 37 | -4.0874 3.0521 -3.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 38 | -2.8235 4.6949 -0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 39 | -2.7790 4.4763 -2.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 40 | 1 2 1 0 0 0 0 41 | 1 6 2 0 0 0 0 42 | 1 18 1 0 0 0 0 43 | 2 3 2 0 0 0 0 44 | 2 24 1 0 0 0 0 45 | 3 4 1 0 0 0 0 46 | 3 17 1 0 0 0 0 47 | 4 5 2 0 0 0 0 48 | 4 8 1 0 0 0 0 49 | 5 6 1 0 0 0 0 50 | 5 7 1 0 0 0 0 51 | 6 25 1 0 0 0 0 52 | 8 9 1 0 0 0 0 53 | 9 10 1 0 0 0 0 54 | 9 14 2 0 0 0 0 55 | 10 11 2 0 0 0 0 56 | 10 26 1 0 0 0 0 57 | 11 12 1 0 0 0 0 58 | 11 16 1 0 0 0 0 59 | 12 13 2 0 0 0 0 60 | 12 15 1 0 0 0 0 61 | 13 14 1 0 0 0 0 62 | 13 27 1 0 0 0 0 63 | 14 28 1 0 0 0 0 64 | 15 29 1 0 0 0 0 65 | 18 19 1 0 0 0 0 66 | 18 30 1 0 0 0 0 67 | 18 31 1 0 0 0 0 68 | 19 20 1 0 0 0 0 69 | 19 23 1 0 0 0 0 70 | 19 32 1 6 0 0 0 71 | 20 21 2 0 0 0 0 72 | 20 22 1 0 0 0 0 73 | 22 33 1 0 0 0 0 74 | 23 34 1 0 0 0 0 75 | 23 35 1 0 0 0 0 76 | M END 77 | $$$$ 78 | -------------------------------------------------------------------------------- /molecules/omegapdb_1sn5_confab_lowest.sdf: -------------------------------------------------------------------------------- 1 | omegapdb_1sn5 2 | OpenBabel08201817023D 3 | 4 | 35 36 0 0 1 0 0 0 0 0999 V2000 5 | -0.6595 1.1960 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 6 | 0.7350 1.1857 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 7 | 1.4499 -0.0210 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 8 | 0.7967 -1.2316 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 9 | -0.5985 -1.2190 0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 10 | -1.3212 -0.0234 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 11 | -1.6868 -2.9559 0.6444 I 0 0 0 0 0 0 0 0 0 0 0 0 12 | 1.4354 -2.4490 0.1078 O 0 0 0 0 0 0 0 0 0 0 0 0 13 | 2.7531 -2.4918 0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 14 | 3.3446 -1.5821 1.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 15 | 4.7277 -1.6081 1.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 16 | 5.4982 -2.6001 0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 17 | 4.8979 -3.5597 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 18 | 3.5247 -3.5013 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 19 | 6.8542 -2.6780 1.1248 O 0 0 0 0 0 0 0 0 0 0 0 0 20 | 5.6097 -0.0770 2.6995 I 0 0 0 0 0 0 0 0 0 0 0 0 21 | 3.4778 0.1439 -0.8111 I 0 0 0 0 0 0 0 0 0 0 0 0 22 | -1.4534 2.4846 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 23 | -1.9327 3.0050 -1.4887 C 0 0 1 0 0 0 0 0 0 0 0 0 24 | -2.8523 1.9970 -2.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 25 | -4.0720 1.9845 -2.0643 O 0 0 0 0 0 0 0 0 0 0 0 0 26 | -2.2243 1.1400 -3.0332 O 0 0 0 0 0 0 0 0 0 0 0 0 27 | -2.6792 4.2720 -1.2614 N 0 0 0 0 0 0 0 0 0 0 0 0 28 | 1.2791 2.1232 -0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 29 | -2.4073 -0.0360 0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 30 | 2.7479 -0.8178 1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 31 | 5.5024 -4.3297 -0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 32 | 3.0621 -4.2222 -0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 33 | 7.1258 -1.9538 1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 34 | -0.8168 3.2369 0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 35 | -2.3330 2.3602 0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 36 | -1.1018 3.2516 -2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 37 | -1.2565 1.2213 -3.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 38 | -3.5656 4.0298 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 39 | -2.9856 4.6296 -2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 40 | 1 2 1 0 0 0 0 41 | 1 6 2 0 0 0 0 42 | 1 18 1 0 0 0 0 43 | 2 3 2 0 0 0 0 44 | 2 24 1 0 0 0 0 45 | 3 4 1 0 0 0 0 46 | 3 17 1 0 0 0 0 47 | 4 5 2 0 0 0 0 48 | 4 8 1 0 0 0 0 49 | 5 6 1 0 0 0 0 50 | 5 7 1 0 0 0 0 51 | 6 25 1 0 0 0 0 52 | 8 9 1 0 0 0 0 53 | 9 10 1 0 0 0 0 54 | 9 14 2 0 0 0 0 55 | 10 11 2 0 0 0 0 56 | 10 26 1 0 0 0 0 57 | 11 12 1 0 0 0 0 58 | 11 16 1 0 0 0 0 59 | 12 13 2 0 0 0 0 60 | 12 15 1 0 0 0 0 61 | 13 14 1 0 0 0 0 62 | 13 27 1 0 0 0 0 63 | 14 28 1 0 0 0 0 64 | 15 29 1 0 0 0 0 65 | 18 19 1 0 0 0 0 66 | 18 30 1 0 0 0 0 67 | 18 31 1 0 0 0 0 68 | 19 20 1 0 0 0 0 69 | 19 23 1 0 0 0 0 70 | 19 32 1 6 0 0 0 71 | 20 21 2 0 0 0 0 72 | 20 22 1 0 0 0 0 73 | 22 33 1 0 0 0 0 74 | 23 34 1 0 0 0 0 75 | 23 35 1 0 0 0 0 76 | M END 77 | $$$$ 78 | -------------------------------------------------------------------------------- /molecules/step_1.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lucianlschan/Conformer-Geometry/c9544149fb3c7c7b1be80655535beaddc1117d54/molecules/step_1.pdf -------------------------------------------------------------------------------- /molecules/step_15.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lucianlschan/Conformer-Geometry/c9544149fb3c7c7b1be80655535beaddc1117d54/molecules/step_15.pdf -------------------------------------------------------------------------------- /molecules/step_2.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lucianlschan/Conformer-Geometry/c9544149fb3c7c7b1be80655535beaddc1117d54/molecules/step_2.pdf -------------------------------------------------------------------------------- /molecules/step_3.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lucianlschan/Conformer-Geometry/c9544149fb3c7c7b1be80655535beaddc1117d54/molecules/step_3.pdf -------------------------------------------------------------------------------- /molecules/step_4.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lucianlschan/Conformer-Geometry/c9544149fb3c7c7b1be80655535beaddc1117d54/molecules/step_4.pdf -------------------------------------------------------------------------------- /parameter_file/five_rotatable_bond.txt: -------------------------------------------------------------------------------- 1 | omegacsd_DCTXAN,2,2,2,2,2 2 | omegacsd_KICRIX,2,1,1,1,2 3 | omegacsd_YAHFAO,1,2,1,2,2 4 | astex_1nav,1,2,2,1,2 5 | omegacsd_DEBBER,1,1,1,1,1 6 | omegacsd_KOJMEB,2,2,1,1,1 7 | omegacsd_YICPIJ,1,1,1,1,2 8 | astex_1t9b,2,2,2,3,1 9 | omegacsd_DECZIU,2,2,2,1,1 10 | omegacsd_KUBHEU,1,1,1,2,3 11 | omegacsd_YILDOM,1,1,1,1,2 12 | astex_1v4s,1,1,2,1,1 13 | omegacsd_DERZAB,2,1,2,1,2 14 | omegacsd_LACCEX,2,1,1,1,2 15 | omegacsd_YOXDEU,2,1,2,1,1 16 | astex_1xm6,1,1,1,1,1 17 | omegacsd_DIZWAK,1,1,2,1,3 18 | omegacsd_LACPAG,1,1,1,1,2 19 | omegacsd_YULZOU,1,1,1,1,1 20 | omegacsd_ABZNPS,2,1,2,2,2 21 | omegacsd_DOLJIX,2,2,2,1,2 22 | omegacsd_LIKMEX,2,2,1,1,2 23 | omegacsd_YUYJEH,2,2,1,1,2 24 | omegacsd_ACPIXZ,2,2,1,2,2 25 | omegacsd_DOTFEX,2,1,2,2,1 26 | omegacsd_LINLAV,2,1,1,1,2 27 | omegapdb_1d3h,3,1,1,1,1 28 | omegacsd_ANTZOB,2,1,2,2,2 29 | omegacsd_DOXANN,2,1,2,2,2 30 | omegacsd_MBZTZT10,1,1,1,2,2 31 | omegapdb_1exa,2,1,1,2,1 32 | omegacsd_BAFJEX10,3,1,1,2,2 33 | omegacsd_DUZDAD,2,2,1,2,2 34 | omegacsd_NBPENC,2,1,1,2,2 35 | omegapdb_1iy7,2,1,2,1,2 36 | omegacsd_BATROD,2,1,1,1,2 37 | omegacsd_ECBHMP,2,2,2,1,1 38 | omegacsd_PACVUK,2,2,2,1,2 39 | omegapdb_1jsl,1,2,1,1,1 40 | omegacsd_BEXVOP,2,2,1,2,1 41 | omegacsd_FEFPOV,1,2,1,1,2 42 | omegacsd_PEBHAF,1,2,2,1,1 43 | omegapdb_1nqu,1,1,1,1,2 44 | omegacsd_BHMPET,2,1,1,2,1 45 | omegacsd_FEKYEZ,2,1,1,1,2 46 | omegacsd_PIBSXM,2,1,1,2,2 47 | omegapdb_1o37,2,2,2,1,1 48 | omegacsd_BTHYDX,2,1,1,1,2 49 | omegacsd_FEYJEY,2,1,2,2,2 50 | omegacsd_PKOJSI,2,2,1,1,2 51 | omegapdb_1q72,1,1,1,1,2 52 | omegacsd_BUDCUY,2,2,1,2,2 53 | omegacsd_FIBREN,1,1,1,1,1 54 | omegacsd_PXEZSD,2,1,1,1,2 55 | omegapdb_1qnf,2,1,1,1,1 56 | omegacsd_BUHNIB,1,2,1,1,2 57 | omegacsd_FOLYIO,2,1,1,2,1 58 | omegacsd_PXMPEN,1,1,2,1,2 59 | omegapdb_1r34,1,1,2,1,2 60 | omegacsd_CABCUD,1,1,1,1,1 61 | omegacsd_FUMBOE,1,1,2,2,1 62 | omegacsd_SEMXEN,2,2,1,1,2 63 | omegapdb_1r6w,1,2,1,1,1 64 | omegacsd_CAFGIZ,2,2,1,1,2 65 | omegacsd_FURSEM01,1,1,2,1,2 66 | omegacsd_SEYPUH,2,1,3,1,1 67 | omegapdb_1s63,1,1,2,2,2 68 | omegacsd_CAVNUI,1,2,1,1,1 69 | omegacsd_FUSZOI,1,1,2,2,2 70 | omegacsd_SFDMOX,2,2,2,1,2 71 | omegapdb_1sn5,2,2,1,1,2 72 | omegacsd_CBZHYX,2,1,1,1,2 73 | omegacsd_GASPUL,2,2,1,1,1 74 | omegacsd_SINKUV,1,2,1,1,1 75 | omegapdb_1uf8,1,1,2,1,2 76 | omegacsd_CETZOQ,1,2,2,1,1 77 | omegacsd_GASXED,2,2,2,1,1 78 | omegacsd_SOPSIZ,1,1,1,2,2 79 | omegapdb_1uu9,1,1,2,2,2 80 | omegacsd_CEWFUF,2,2,1,2,2 81 | omegacsd_GAVMIZ,3,1,2,2,2 82 | omegacsd_SPIRIL,2,1,1,1,2 83 | omegapdb_1v2k,2,1,2,2,2 84 | omegacsd_CIJVAS,2,2,2,2,1 85 | omegacsd_GEHKIN,2,1,1,2,1 86 | omegacsd_TPHPRO,2,2,2,2,2 87 | omegapdb_1w9u,1,1,1,1,2 88 | omegacsd_CIPXEE,1,2,2,1,2 89 | omegacsd_GEJLAI,2,2,1,1,2 90 | omegacsd_VAYXOI,2,2,1,2,2 91 | omegapdb_1xom,1,1,1,2,2 92 | omegacsd_CIXFIY,2,2,2,1,2 93 | omegacsd_GIHWUP,2,2,1,1,1 94 | omegacsd_VEYRAS,1,1,1,1,1 95 | omegapdb_2byh,2,1,1,2,2 96 | omegacsd_CLPNXA,1,1,1,1,1 97 | omegacsd_HEKZAY,2,2,1,2,2 98 | omegacsd_VIBWIM,2,1,1,1,2 99 | omegapdb_2f71,2,1,2,2,2 100 | omegacsd_CMXPYO,2,1,2,1,1 101 | omegacsd_HEMLOA,2,1,1,2,2 102 | omegacsd_VORJER,2,2,2,2,2 103 | omegapdb_2iko,2,2,2,1,2 104 | omegacsd_COKTAX,1,1,1,1,1 105 | omegacsd_HEPKUI,1,1,1,2,2 106 | omegacsd_VOXHAR,2,1,1,1,2 107 | omegapdb_2izl,1,1,1,1,1 108 | omegacsd_CPYPTZ,2,2,2,1,1 109 | omegacsd_HEPYAC,2,1,2,1,3 110 | omegacsd_VURTOR,1,1,2,2,2 111 | omegapdb_3cbs,2,1,1,1,2 112 | omegacsd_CUJSAB,2,1,1,2,1 113 | omegacsd_HEVXEL,2,1,1,2,2 114 | omegacsd_WAMZAL,3,1,1,2,1 115 | omegacsd_CUWRIV,2,1,2,2,2 116 | omegacsd_HEXFEV,2,1,2,2,2 117 | omegacsd_WAVTIW,2,1,1,2,2 118 | omegacsd_DAXKAO,2,2,2,1,1 119 | omegacsd_JUVPAR,2,1,1,2,2 120 | omegacsd_WEBCOV,3,3,1,1,2 121 | astex_1gm8,2,1,1,1,2 122 | -------------------------------------------------------------------------------- /parameter_file/four_rotatable_bond.txt: -------------------------------------------------------------------------------- 1 | astex_1ig3,2,2,2,1 2 | omegacsd_DENBUT,2,2,2,2 3 | omegacsd_KABJOM,1,2,1,1 4 | omegacsd_WELGAV,2,2,2,2 5 | astex_1ke5,2,2,2,2 6 | omegacsd_DENDAC,2,1,1,2 7 | omegacsd_KACKII,2,1,1,2 8 | omegacsd_WESFOP,2,1,1,1 9 | astex_1l2s,1,2,1,2 10 | omegacsd_DIAVER,2,2,1,1 11 | omegacsd_KAVNOK,2,2,1,2 12 | omegacsd_WIKJOP,2,2,1,1 13 | astex_1n46,2,2,1,2 14 | omegacsd_DIGSIV,2,1,1,2 15 | omegacsd_KEBVES,1,1,2,2 16 | omegacsd_YAGWOS,3,1,1,1 17 | astex_1opk,2,2,2,2 18 | omegacsd_DIWPUU,1,1,2,2 19 | omegacsd_KECDUR,1,1,1,1 20 | omegacsd_YAYDEH,1,1,1,3 21 | astex_1oq5,2,2,1,3 22 | omegacsd_DIWWUB,2,1,1,1 23 | omegacsd_KOKBIV,2,2,2,2 24 | omegacsd_YAZHUC,1,1,1,2 25 | astex_1owe,2,2,1,1 26 | omegacsd_DIZREJ,2,1,2,2 27 | omegacsd_KUHNUW,2,1,1,2 28 | omegacsd_YEYVED,2,2,2,2 29 | astex_1oyt,2,2,1,2 30 | omegacsd_DOHREX,2,2,1,1 31 | omegacsd_LABLOP,2,2,1,2 32 | omegacsd_YOPRAW,2,1,1,1 33 | astex_1tow,1,1,1,2 34 | omegacsd_DOPXIP,1,1,2,2 35 | omegacsd_YOSMOI,2,2,2,2 36 | astex_1tt1,1,1,2,1 37 | omegacsd_DUHSUU,2,2,2,2 38 | omegacsd_LAXWEM,1,2,1,2 39 | omegacsd_YUKKUK,1,1,2,1 40 | astex_1tz8,1,2,2,1 41 | omegacsd_DUMTAG,2,1,1,2 42 | omegacsd_LETBUH,2,2,2,1 43 | omegapdb_1g6c,2,1,1,3 44 | omegacsd_ABHYTZ,2,1,1,2 45 | omegacsd_DUPKII,2,2,1,1 46 | omegacsd_LIKGIV,2,2,2,1 47 | omegapdb_1gja,2,1,1,2 48 | omegacsd_ABVPRO,2,2,2,2 49 | omegacsd_EHMPYX10,2,2,1,1 50 | omegacsd_MATSTA10,2,3,2,2 51 | omegapdb_1gjd,2,1,1,2 52 | omegacsd_AMOCMS10,1,2,2,2 53 | omegacsd_EITDZL,2,2,2,3 54 | omegacsd_MLDPHE10,1,1,2,2 55 | omegapdb_1gz8,1,1,2,1 56 | omegacsd_ANTZOA,2,2,2,2 57 | omegacsd_FAJVAN,2,2,1,2 58 | omegacsd_MTBPNP,1,1,1,2 59 | omegapdb_1h2k,2,1,1,2 60 | omegacsd_AURMIN,2,2,2,2 61 | omegacsd_FAVYEG,2,1,1,2 62 | omegacsd_NFCSEY,2,3,2,2 63 | omegapdb_1hyo,1,1,2,3 64 | omegacsd_BAFYOW,2,2,2,2 65 | omegacsd_FEMMAL,2,1,1,2 66 | omegacsd_PBBSHD,1,2,2,1 67 | omegapdb_1ik4,2,1,1,3 68 | omegacsd_BAJZOB10,2,2,2,2 69 | omegacsd_FEVZUB,2,1,1,2 70 | omegacsd_PBYXCH,2,1,2,2 71 | omegapdb_1j3f,1,2,2,1 72 | omegacsd_BEHHOL10,2,1,2,2 73 | omegacsd_FEWBAK,2,1,1,2 74 | omegacsd_PCPTZA,2,1,2,1 75 | omegapdb_1k2u,2,2,3,2 76 | omegacsd_BESCEH,2,2,1,2 77 | omegacsd_FIVPUV,1,1,1,2 78 | omegacsd_PIKDIW,2,2,1,2 79 | omegapdb_1m2x,2,2,1,1 80 | omegacsd_BIBHID,3,2,1,1 81 | omegacsd_FIWLUS,1,2,1,2 82 | omegacsd_PMPAIN,2,2,2,2 83 | omegapdb_1m5b,2,1,2,2 84 | omegacsd_BUTDID,1,2,1,2 85 | omegacsd_FIXNUV,2,2,1,2 86 | omegacsd_PTHPAL,2,1,1,2 87 | omegapdb_1m5f,2,2,1,2 88 | omegacsd_BZAPCX10,2,1,1,2 89 | omegacsd_FOBZIF,2,1,2,2 90 | omegacsd_QQQHDG10,2,2,2,2 91 | omegapdb_1nnk,1,2,1,1 92 | omegacsd_BZAPUC20,1,2,1,2 93 | omegacsd_FOJZUZ,2,2,2,2 94 | omegacsd_SADXIE,2,2,2,2 95 | omegapdb_1o2q,2,2,2,2 96 | omegacsd_CAGXEN,2,2,2,3 97 | omegacsd_FOLMEY,1,1,1,2 98 | omegacsd_SAVYET,1,1,2,2 99 | omegapdb_1o3l,2,2,2,1 100 | omegacsd_CALLEG,2,2,1,2 101 | omegacsd_FOMDUG,1,2,2,1 102 | omegacsd_SEFLIY,1,1,2,1 103 | omegapdb_1o3m,2,2,2,1 104 | omegacsd_CBMHZP,2,2,1,1 105 | omegacsd_FPAMCA,1,2,2,3 106 | omegacsd_SIHDES,2,1,1,1 107 | omegapdb_1ofd,2,1,1,1 108 | omegacsd_CDBMPI10,2,1,2,1 109 | omegacsd_FUPFIF,2,1,1,1 110 | omegacsd_SIHVUA,2,1,1,2 111 | omegapdb_1oks,1,1,1,1 112 | omegacsd_CEKNOV,1,2,2,1 113 | omegacsd_GEJJUA,2,2,2,3 114 | omegacsd_SLFNMF02,2,2,2,1 115 | omegapdb_1pck,2,2,1,3 116 | omegacsd_CELDEC,2,2,2,2 117 | omegacsd_GIFZAW,1,1,1,2 118 | omegacsd_SOPNAM,2,2,2,2 119 | omegapdb_1qy5,1,2,1,3 120 | omegacsd_CELXOG,2,2,1,1 121 | omegacsd_GIHKAJ,2,2,2,2 122 | omegacsd_SORCOR,2,2,2,2 123 | omegapdb_1r4p,2,1,1,1 124 | omegacsd_CIBPEI,1,1,1,2 125 | omegacsd_GIKJOZ,2,1,2,2 126 | omegacsd_SOWCOW,2,2,2,2 127 | omegapdb_1rf6,3,3,3,2 128 | omegacsd_CMPEPI,1,2,2,2 129 | omegacsd_GINKUJ,2,2,1,1 130 | omegacsd_TAPBZO,2,2,1,2 131 | omegapdb_1s8j,2,1,1,1 132 | omegacsd_CMXPMB,2,1,2,1 133 | omegacsd_HASCOT,2,1,2,1 134 | omegacsd_TAZXAT,1,1,1,1 135 | omegapdb_1sa4,2,2,2,1 136 | omegacsd_CODYUP10,2,2,1,2 137 | omegacsd_HAVJET,2,1,1,1 138 | omegacsd_TECSUP,1,1,1,1 139 | omegapdb_1uf7,1,1,1,2 140 | omegacsd_COFHIO10,1,1,1,2 141 | omegacsd_HBFRAN,1,1,1,1 142 | omegacsd_VAMCUH,1,1,1,2 143 | omegapdb_1xn0,3,2,1,2 144 | omegacsd_COYPIP,2,2,2,2 145 | omegacsd_HECHEC,1,1,1,1 146 | omegacsd_VEXROF,2,2,2,2 147 | omegapdb_1y6q,2,1,1,2 148 | omegacsd_CPPHAM,1,1,1,2 149 | omegacsd_HEMWUR,2,1,2,2 150 | omegacsd_VIBNID,1,2,1,2 151 | omegapdb_1yc1,2,2,2,2 152 | omegacsd_CPQZOL,2,1,2,1 153 | omegacsd_HEMXIG,2,1,2,2 154 | omegacsd_VOPDIN,1,2,1,3 155 | omegapdb_2btr,2,1,3,2 156 | omegacsd_CUHNEY10,1,2,1,2 157 | omegacsd_HEPGAK,1,1,3,2 158 | omegacsd_VOWXEK,2,2,1,2 159 | omegapdb_2bts,2,2,2,3 160 | omegacsd_CUNTIO,2,2,2,1 161 | omegacsd_HEVJAT,2,1,2,1 162 | omegacsd_VOXNOL,1,2,2,2 163 | omegapdb_2cbs,2,1,1,2 164 | omegacsd_DABGUI,2,2,2,1 165 | omegacsd_JUBJOF,2,2,1,2 166 | omegacsd_VUGDEG,1,2,1,1 167 | omegapdb_2g8n,1,2, 2,1 168 | omegacsd_DADDUH,2,1,1,2 169 | omegacsd_JUDWEK,2,1,2,1 170 | omegacsd_VUSKID,1,1,1,1 171 | omegapdb_2hb1,2,2,1,2 172 | omegacsd_DAWRAU,2,1,1,2 173 | omegacsd_JUHHEZ,1,2,1,1 174 | omegacsd_WASTEP,2,1,1,2 175 | omegapdb_2hd6,2,1,1,1 176 | omegacsd_LADTOZ,2,2,2,2 177 | 178 | 179 | 180 | 181 | 182 | -------------------------------------------------------------------------------- /parameter_file/platinum_1.txt: -------------------------------------------------------------------------------- 1 | 06J_3R92_A,1 2 | 07V_3TXZ_A,1 3 | 08H_3U5J_A,2 4 | 08J_3U5K_A,3 5 | 08K_3U5L_A,1 6 | 0DF_3UWK_A,2 7 | 0F9_3VBT_A,2 8 | 0FK_3VBV_A,1 9 | 0HN_4DDK_A,2 10 | 0JD_4DE5_A,2 11 | 0OK_4EH2_A,3 12 | 0SX_4F9C_A,1 13 | 0XT_4GLW_A,1 14 | 0XW_4H2H_A,2 15 | 12I_4A7G_A,1 16 | 149_1JZ5_A,1 17 | 15I_3ZO2_A,1 18 | 15Z_4HLF_A,1 19 | 16S_4HLM_A,1 20 | 174_1T5D_X,2 21 | 1A7_4HXN_A,1 22 | 1CY_4KNE_A,2 23 | 1DJ_4I7N_A,1 24 | 1DR_3JPV_A,2 25 | 1F1_3KFR_B,2 26 | 1HN_3NKT_A,2 27 | 1LZ_4JMT_A,2 28 | 1M1_4JV8_B,1 29 | 1M2_4JMZ_A,2 30 | 1M5_4JP9_A,2 31 | 1M6_4JPC_A,2 32 | 1M7_4JPE_A,2 33 | 1MJ_4JN0_A,2 34 | 1PL_2RDN_A,2 35 | 1QV_4KAP_A,2 36 | 1SA_2HNC_A,2 37 | 1SV_4KVI_A,1 38 | 1UZ_4L0S_A,1 39 | 1V1_4L0V_A,1 40 | 1V4_4L2G_A,1 41 | 1V8_4L2K_A,1 42 | 1WD_4YW9_A,2 43 | 1XA_4LR6_A,2 44 | 1Y6_5FP5_A,2 45 | 1Z6_4OZ2_A,1 46 | 20B_4HLG_A,1 47 | 20D_4HLH_A,1 48 | 22L_4MCD_A,1 49 | 24B_1QV6_A,2 50 | 25F_4BU7_A,1 51 | 25O_4MEQ_A,1 52 | 260_2RB0_X,2 53 | 2BG_4CXR_A,2 54 | 2EX_4N00_A,1 55 | 2FG_4MOQ_A,1 56 | 2H5_4MOR_A,1 57 | 2HU_4N97_A,2 58 | 2J4_5FKY_A,1 59 | 2J9_4N07_A,1 60 | 2K8_4NJH_A,1 61 | 2KA_4NJK_A,2 62 | 2L3_4NMF_A,1 63 | 2NJ_4PCI_A,1 64 | 2QU_4OBP_A,2 65 | 2QV_4OBO_A,2 66 | 2UP_4FU8_A,2 67 | 2WU_4PUK_A,2 68 | 2X4_4PZW_A,2 69 | 2ZM_4MSA_A,2 70 | 2ZV_4MRZ_A,2 71 | 361_3HAC_A,2 72 | 363_4QP7_A,2 73 | 38L_4QRO_A,2 74 | 3A9_4CTJ_A,2 75 | 3AB_4PML_A,2 76 | 3C1_4U4S_A,1 77 | 3DO_5CX8_A,1 78 | 3F0_4OWM_A,2 79 | 3F4_4BU5_A,1 80 | 3GX_4W5I_A,1 81 | 3HA_4HSL_A,2 82 | 3HB_4PAI_A,2 83 | 3HM_3GMC_A,2 84 | 3J9_4R5N_A,1 85 | 3JC_4W7T_A,3 86 | 3KH_4WCD_A,1 87 | 3LL_4RCD_A,1 88 | 3M0_4OWQ_A,2 89 | 3OC_3DZL_A,1 90 | 3RH_3RI1_A,2 91 | 3SK_4RLF_A,2 92 | 3SQ_4WPD_A,1 93 | 3TJ_3TDJ_B,1 94 | 3UW_4RRN_A,1 95 | 3UX_4RRO_A,1 96 | 3VO_4WY1_A,1 97 | 42C_4FCP_A,1 98 | 431_4HLK_A,1 99 | 449_4CWD_A,1 100 | 46M_1X1I_A,2 101 | 47X_5AV0_A,1 102 | 4A3_2HDR_A,2 103 | 4AA_1YFW_A,2 104 | 4BY_3KCE_A,2 105 | 4CS_2VPN_A,2 106 | 4DZ_4YL0_A,1 107 | 4I5_5D7Q_A,1 108 | 4J8_4YXI_A,2 109 | 4L2_4Z6H_A,1 110 | 4M0_4OWS_A,2 111 | 4MA_4RLF_A,2 112 | 4NR_4CM4_A,1 113 | 4P0_4ZJS_B,2 114 | 4RU_4ZLY_A,1 115 | 4SV_5FP9_A,2 116 | 4SX_4Z6S_C,2 117 | 4V2_4ABQ_A,1 118 | 4VS_5BWT_A,1 119 | 4VU_5BW2_A,1 120 | 4WL_3ZNN_A,2 121 | 4XS_5C1W_A,3 122 | 4XV_5C28_A,3 123 | 513_4ABF_A,2 124 | 52C_4AJ2_A,2 125 | 53C_5CQ4_A,2 126 | 54X_5CTU_A,1 127 | 57D_3EBO_A,1 128 | 5AD_4S27_A,3 129 | 5B2_3E63_A,2 130 | 5CU_4LAM_A,2 131 | 5E5_5DHJ_A,2 132 | 5FN_2WZI_A,1 133 | 5NE_5HMC_A,2 134 | 5NN_4UVZ_A,1 135 | 5V7_5F32_A,1 136 | 5WX_5FE3_A,1 137 | 5WY_5FE4_A,2 138 | 609_2ZV2_A,2 139 | 62V_5HM0_A,2 140 | 6CS_2VPO_A,1 141 | 6F0_4OWO_A,1 142 | 6GO_3FO6_A,1 143 | 6TZ_5ALV_A,1 144 | 6UP_4FUD_A,2 145 | 824_1X8B_A,1 146 | 8HC_4LV4_A,2 147 | 8HQ_4BIS_A,2 148 | 8XQ_4JHT_A,2 149 | 928_3EJ2_A,3 150 | 9ZE_4LM3_A,2 151 | A73_4KZU_A,1 152 | A7B_3NHY_A,1 153 | A9P_4ALH_A,2 154 | AC6_5CQ8_A,2 155 | AGI_5AUV_A,1 156 | AGK_4UFI_A,1 157 | AJ4_4IUE_A,1 158 | AJ6_4J21_A,1 159 | AQN_4C0X_A,2 160 | ARW_2BOJ_A,1 161 | ATU_1Q3W_A,2 162 | AZN_1OAR_H,1 163 | B0D_3IJ8_A,1 164 | B2L_3B26_A,2 165 | B59_3H2E_B,2 166 | B7H_5ALY_A,1 167 | BDF_1OVP_A,1 168 | BDR_3KSM_A,1 169 | BE2_3T44_A,2 170 | BHF_2HI4_A,1 171 | BIK_1U5A_A,2 172 | BIT_3MYK_X,2 173 | BL4_3BZ7_A,2 174 | BL7_3BZ9_A,2 175 | BNL_3GZX_A,2 176 | BP6_1LKD_A,2 177 | BPY_1KW6_B,1 178 | BZ3_3IMC_A,2 179 | BZE_4KBE_A,2 180 | C2U_3GUG_A,2 181 | CBW_2W4Q_A,1 182 | CC5_2I2B_A,3 183 | CDJ_4UVN_A,1 184 | CMP_2PTM_A,3 185 | CPZ_1SUO_A,1 186 | CQW_3CQW_A,1 187 | D64_2VZ0_A,2 188 | DBH_3SAO_B,2 189 | DBJ_3VQP_A,2 190 | DC8_2Q70_A,1 191 | DEB_1Z8O_A,1 192 | DFB_1QV7_A,2 193 | DGJ_4DO5_A,1 194 | DH2_1GP5_A,1 195 | DHB_4J0I_A,2 196 | DIU_4LUH_A,2 197 | DOR_2Z26_A,1 198 | DQH_3TVQ_A,1 199 | DX7_3JQD_A,1 200 | E04_1ZQ5_A,2 201 | EAT_4J28_A,1 202 | EF2_4V2Y_A,1 203 | EM6_5FJK_A,2 204 | ERD_2NNL_D,1 205 | ESE_4PPS_A,3 206 | ESI_1C5R_A,2 207 | ESM_1LHW_A,1 208 | ESX_1C5S_A,2 209 | EVE_3S72_B,1 210 | F04_4AJD_A,2 211 | F40_4BU3_A,1 212 | FA0_4N5V_A,2 213 | FA1_3N7A_A,2 214 | FA3_1V1J_A,2 215 | FB1_2WEH_A,1 216 | FB2_4YX4_A,2 217 | FBV_2WEG_A,1 218 | FBW_2WEO_A,2 219 | FCW_5ALD_A,3 220 | FID_2AGT_A,2 221 | FLN_4HKI_A,1 222 | FNN_3VGN_A,2 223 | FOT_3W1A_A,2 224 | FYU_5C3S_A,2 225 | G9G_3KI2_A,2 226 | G9P_3KI4_A,2 227 | G9W_5C5Q_A,1 228 | GA4_2ZSI_A,1 229 | GAB_2PQF_A,2 230 | GDE_4J0H_A,2 231 | GEN_5AV4_A,1 232 | GIF_4CU7_A,1 233 | GIM_2CEQ_A,1 234 | GJZ_3MDR_A,2 235 | GLF_3SCS_A,1 236 | GLS_1A8I_A,1 237 | GOO_3DX4_A,1 238 | GOX_1E6S_M,1 239 | GRE_4E3F_A,1 240 | GTQ_4E3D_A,2 241 | GTZ_1JZ6_A,1 242 | H2W_4UVX_A,1 243 | H70_4NAL_A,1 244 | HBO_3AIQ_A,2 245 | HH6_4EEH_A,1 246 | HKY_4BVW_A,2 247 | HMH_2F2G_A,2 248 | HRM_2Z5X_A,2 249 | HRO_3W1L_A,2 250 | HUX_1E66_A,1 251 | HXX_3GL0_A,1 252 | I3A_3BWL_A,2 253 | IEJ_4D6R_A,1 254 | IJZ_3MJY_A,2 255 | INE_1D0O_A,2 256 | INR_1V0O_A,2 257 | ITE_3S1G_A,2 258 | IZN_4ALX_A,1 259 | J99_4CTC_A,2 260 | JAK_4EHZ_A,3 261 | JCF_4UCR_A,2 262 | JF2_4KWD_A,1 263 | JMZ_3NUN_A,2 264 | JP2_3PX8_X,2 265 | JR2_4CLE_A,2 266 | JRB_4UCN_A,1 267 | JUO_4CLD_A,1 268 | JVE_4UZH_A,2 269 | JZH_3JY9_A,2 270 | K2Q_4BQS_A,2 271 | K5E_3K5E_A,1 272 | K80_4JFU_A,1 273 | K9S_4ABB_A,2 274 | KP2_4CM3_A,1 275 | KTJ_4KTJ_A,1 276 | KYD_5FPN_A,1 277 | KZ9_2X7C_A,1 278 | L22_2W70_A,2 279 | L5S_4C67_A,2 280 | L5V_4CC5_A,3 281 | L8I_3M2W_A,2 282 | LA7_4CUR_A,2 283 | LAR_3SJH_A,1 284 | LG7_2IHQ_A,1 285 | LL1_3DNE_A,1 286 | LRH_2UYT_A,1 287 | LU2_4DGN_A,1 288 | LWS_5AM0_A,1 289 | LZ2_2VTH_A,1 290 | LZJ_2V58_A,2 291 | M02_2VNY_A,1 292 | MEX_3OW6_A,3 293 | MFU_4CSD_A,1 294 | MRI_5AUY_A,1 295 | MSN_2F7O_A,2 296 | MVJ_5AM4_A,3 297 | MXD_3B6H_A,2 298 | MXN_3GDN_A,1 299 | MYC_2IOD_A,1 300 | N6M_2XO1_A,1 301 | NAR_1EYQ_A,1 302 | NGO_4C7G_A,1 303 | NGT_2EPN_A,1 304 | NKI_5AKW_A,1 305 | NPO_2ZVP_X,2 306 | NSP_1T9B_A,2 307 | NVP_3QIP_A,3 308 | NYJ_4UVW_A,1 309 | OA4_2W6P_A,1 310 | OCZ_5D7P_A,1 311 | OLU_2D1R_A,3 312 | ONR_5ALE_A,1 313 | ORO_3ZWT_A,2 314 | P9P_5EEH_A,2 315 | PAB_2DZA_B,2 316 | PBE_4J1O_A,2 317 | PBQ_4NAK_A,1 318 | PBZ_3GY4_A,2 319 | PFB_3OQ6_A,2 320 | PH2_3ILO_A,1 321 | PHB_4F06_A,2 322 | PLO_1Q20_A,1 323 | PRF_4E2V_A,2 324 | Q0K_4CLX_A,1 325 | Q3C_4KAL_A,2 326 | Q9G_2XYU_A,2 327 | QIC_4IUO_A,2 328 | QUE_5AUW_A,1 329 | RGK_4BU6_A,1 330 | RM1_2C67_A,3 331 | RRO_3W1M_A,2 332 | RUU_4QE1_A,1 333 | S0D_3WK7_A,1 334 | S0G_3WKA_A,1 335 | SAL_3UNC_A,2 336 | SIJ_3ZO1_A,1 337 | SKF_1HNN_A,2 338 | SKM_2IYX_A,2 339 | STR_2ABA_A,1 340 | TGW_5AL3_A,1 341 | TI4_5BRX_A,1 342 | TMG_1YVM_A,2 343 | TSU_1WUW_A,2 344 | TT4_4XNE_A,3 345 | UFO_3GQT_A,2 346 | UNC_1WRR_A,2 347 | UNJ_3R00_A,2 348 | UXH_3UXH_A,1 349 | VXU_4AB8_A,2 350 | W8G_4CLH_A,2 351 | W8L_4UVV_A,1 352 | WLH_5AL4_A,2 353 | WSD_4CUL_A,2 354 | WST_2POG_A,1 355 | X06_3QQG_A,2 356 | X11_3QQJ_A,2 357 | X29_4L91_A,2 358 | X66_3QZF_A,2 359 | X67_3QZG_A,2 360 | X8I_2X8I_A,2 361 | XDK_2XDK_A,2 362 | XIY_2XIY_A,2 363 | XP0_4CLO_A,2 364 | Y70_4V2Z_A,1 365 | YEX_2YEX_A,1 366 | YHX_4BNB_A,2 367 | YJX_2YK2_A,2 368 | YK9_2YK9_A,1 369 | YTP_3OOG_A,2 370 | Z82_3Q3M_A,2 371 | ZEC_1ZFQ_A,2 372 | ZRK_3ZRK_A,1 373 | ZWZ_2ZWZ_A,1 374 | ZXD_2ZXD_A,1 375 | ZZ3_2WI3_A,1 376 | ZZZ_2CFI_A,2 377 | -------------------------------------------------------------------------------- /parameter_file/six_rotatable_bond.txt: -------------------------------------------------------------------------------- 1 | astex_1meh,2,2,1,1,1,1 2 | astex_1mzc,1,1,1,1,2,2 3 | astex_1s3v,1,1,2,1,2,1 4 | astex_1sj0,2,1,2,1,1,3 5 | astex_1u1c,1,1,1,2,2,2 6 | astex_1v48,2,1,1,1,1,3 7 | astex_1yqy,2,2,1,2,1,1 8 | astex_1ywr,2,2,2,1,1,3 9 | astex_2bsm,2,2,2,1,1,2 10 | omegacsd_ABSBPP,2,2,3,1,2,2 11 | omegacsd_ACENHT,1,2,2,1,1,1 12 | omegacsd_ACTHBZ,2,1,1,1,1,1 13 | omegacsd_AOPCHY,2,2,2,2,1,1 14 | omegacsd_AZLNPR,2,1,1,2,1,1 15 | omegacsd_BEKDIE,2,1,1,2,1,1 16 | omegacsd_BENPRL,3,1,1,1,1,2 17 | omegacsd_BIBSEK,1,2,1,1,1,2 18 | omegacsd_BUYZIE,2,1,1,1,1,1 19 | omegacsd_CARNID,2,2,1,1,2,1 20 | omegacsd_CATXIE,1,2,1,1,1,1 21 | omegacsd_CFBPBI,2,1,1,1,1,2 22 | omegacsd_CIDSIR,1,2,1,1,2,1 23 | omegacsd_CIJFEG,1,2,2,2,1,2 24 | omegacsd_CMANPQ,1,1,2,2,1,1 25 | omegacsd_COCHOL,2,2,2,1,2,1 26 | omegacsd_COKBOT,1,2,1,1,1,1 27 | omegacsd_COTXUE,2,2,1,2,1,1 28 | omegacsd_COYTOZ,1,1,1,2,1,2 29 | omegacsd_COZFOM,1,2,1,2,1,1 30 | omegacsd_DAFTOT,2,1,1,1,1,2 31 | omegacsd_DAFVUB,2,2,2,2,2,2 32 | omegacsd_DEBBOB,1,2,2,2,1,2 33 | omegacsd_DISHOC,2,1,2,2,2,1 34 | omegacsd_EPCMPO,1,1,1,1,1,1 35 | omegacsd_FABSOQ10,1,1,1,2,1,2 36 | omegacsd_FAHXIV,2,2,1,1,1,2 37 | omegacsd_FANPUF,2,1,1,1,2,2 38 | omegacsd_FANRER,2,2,2,1,1,1 39 | omegacsd_FAWREA,2,2,2,2,1,1 40 | omegacsd_FAXPUP,1,2,1,1,1,2 41 | omegacsd_FBPAZD,2,1,1,1,1,2 42 | omegacsd_FHFPBY,1,1,1,1,2,1 43 | omegacsd_FLPNTX10,3,1,1,1,1,1 44 | omegacsd_FOGWAZ,2,1,2,1,2,1 45 | omegacsd_FOYLIO,1,1,1,1,1,1 46 | omegacsd_FUHLID,2,2,1,1,1,1 47 | omegacsd_FUJRUX,2,1,1,1,2,1 48 | omegacsd_GIHTUM,1,1,1,1,2,2 49 | omegacsd_HALDOL,1,1,1,1,1,2 50 | omegacsd_HALOPE,1,1,1,1,1,2 51 | omegacsd_HALSES,2,1,1,1,1,2 52 | omegacsd_HATKES,2,2,1,2,1,2 53 | omegacsd_HAVLUL,2,2,2,2,2,2 54 | omegacsd_HEHVOF,3,1,2,2,1,3 55 | omegacsd_JOTDAX,2,2,2,2,1,2 56 | omegacsd_KEJGEL,2,1,1,2,1,2 57 | omegacsd_KIXLOS,1,1,1,1,2,2 58 | omegacsd_KOFLIA,1,2,1,1,1,2 59 | omegacsd_KOFLOG,1,1,1,1,1,2 60 | omegacsd_KOFMIB,1,2,1,1,1,2 61 | omegacsd_KOTGIJ,2,1,2,1,1,3 62 | omegacsd_KUFPIK,2,2,2,1,2,1 63 | omegacsd_LANXED,1,2,1,1,1,1 64 | omegacsd_LEDWAS,1,1,1,1,2,2 65 | omegacsd_MICONZ,2,1,2,1,1,2 66 | omegacsd_MVERIQ,1,1,2,2,1,1 67 | omegacsd_NADZIB,2,1,2,1,1,2 68 | omegacsd_PEPHEX,3,2,1,1,1,2 69 | omegacsd_PEXJEH,1,1,1,1,2,2 70 | omegacsd_PINSAG,1,1,2,3,1,1 71 | omegacsd_PMANAQ,2,2,2,1,2,2 72 | omegacsd_PMBSAN10,2,2,2,1,2,2 73 | omegacsd_PMEPEN,2,1,1,2,1,2 74 | omegacsd_PNPAUR,2,1,1,1,2,2 75 | omegacsd_SAGMUI,2,2,1,1,1,1 76 | omegacsd_SAGWOM,2,2,1,1,1,2 77 | omegacsd_SAWZUL,2,2,2,2,1,2 78 | omegacsd_SIHDIW,2,1,1,1,2,2 79 | omegacsd_SIHGIZ,2,2,2,1,1,1 80 | omegacsd_SILTUC,1,1,1,1,1,1 81 | omegacsd_SISYIC,1,2,2,2,1,1 82 | omegacsd_SUKPET,1,1,1,2,2,2 83 | omegacsd_SURREC,2,1,1,1,2,1 84 | omegacsd_TANNOL,2,1,1,1,1,2 85 | omegacsd_TAPSOS,1,2,1,2,1,2 86 | omegacsd_TEDBUZ,2,2,2,1,1,2 87 | omegacsd_VORDAH,1,2,2,2,2,1 88 | omegacsd_YABKOB,2,1,2,2,1,2 89 | omegacsd_YAZBAC,2,1,1,1,1,1 90 | omegacsd_YOPWOP,2,2,1,1,1,1 91 | omegacsd_YULXIM,1,2,2,1,2,2 92 | omegapdb_1f06,2,1,1,1,1,2 93 | omegapdb_1f8b,2,1,1,1,1,1 94 | omegapdb_1g4s,2,2,2,1,1,3 95 | omegapdb_1gs5,2,1,1,1,1,1 96 | omegapdb_1h1s,2,1,1,1,2,2 97 | omegapdb_1is0,1,2,2,2,2,3 98 | omegapdb_1o2y,2,2,3,1,1,1 99 | omegapdb_1oiu,2,2,2,1,1,1 100 | omegapdb_1uf5,1,1,1,2,1,2 101 | omegapdb_1uy8,1,1,2,2,2,2 102 | omegapdb_1v2n,2,1,2,1,2,2 103 | omegapdb_1xon,1,1,2,1,2,2 104 | omegapdb_1yvx,1,2,1,1,2,2 105 | omegapdb_2byi,2,1,1,2,2,2 106 | omegapdb_2cji,2,2,1,1,2,2 107 | omegapdb_2ewb,1,2,2,2,1,1 108 | omegapdb_2f34,2,1,2,2,2,2 109 | omegapdb_2gss,1,1,2,2,2,1 110 | omegapdb_2j34,1,2,1,1,2,2 111 | omegapdb_2j47,1,1,1,2,1,1 112 | omegapdb_6prc,1,1,1,1,2,2 113 | -------------------------------------------------------------------------------- /parameter_file/three_rotatable_bond.txt: -------------------------------------------------------------------------------- 1 | astex_1jd0,2,1,1 2 | astex_1n1m,2,2,1 3 | astex_1n2j,2,1,1 4 | astex_1n2v,1,1,1 5 | astex_1of6,2,1,2 6 | astex_1q1g,2,1,2 7 | astex_1q4g,3,1,2 8 | astex_1r9o,1,3,1 9 | omegacsd_ABIMAZ,2,1,1 10 | omegacsd_AMPDAM,1,1,2 11 | omegacsd_ANOPPS,2,2,2 12 | omegacsd_BAFREF,1,2,1 13 | omegacsd_BATXID,2,1,2 14 | omegacsd_BAXOZO,2,2,1 15 | omegacsd_BBSPRT10,2,2,1 16 | omegacsd_BELWOE,2,2,1 17 | omegacsd_BETFAH,2,1,2 18 | omegacsd_BEWLIY10,1,2,1 19 | omegacsd_BEWLOE10,2,2,1 20 | omegacsd_BSBTHP,1,2,2 21 | omegacsd_BUNFUL,2,2,2 22 | omegacsd_BUSNIM,2,3,3 23 | omegacsd_CANPUC,1,2,2 24 | omegacsd_CBSTHP,1,1,1 25 | omegacsd_CENNIS,1,2,2 26 | omegacsd_CEVTUS,1,1,1 27 | omegacsd_CIBPOS,2,2,2 28 | omegacsd_CLPHAC,2,2,1 29 | omegacsd_CLPSAM,1,2,2 30 | omegacsd_CMAPTX,1,1,2 31 | omegacsd_CMSMOC,1,2,1 32 | omegacsd_CNINDO,2,2,1 33 | omegacsd_COVXIU,2,2,2 34 | omegacsd_COYVIV,2,1,2 35 | omegacsd_CPIPLA,1,1,1 36 | omegacsd_CUSLUX,1,2,2 37 | omegacsd_CYCLIZ10,1,1,1 38 | omegacsd_DAHNIJ,2,2,2 39 | omegacsd_DAKGEB,2,1,2 40 | omegacsd_DANNEL,1,2,2 41 | omegacsd_DCLPET,2,2,1 42 | omegacsd_DEBFAR,2,1,2 43 | omegacsd_DUDNUL,2,2,2 44 | omegacsd_DUDPAT,2,2,2 45 | omegacsd_DUXYOK,1,1,1 46 | omegacsd_EMZPPO,2,2,2 47 | omegacsd_EXOADN,3,1,1 48 | omegacsd_FABWUA10,2,2,2 49 | omegacsd_FACCER10,2,1,1 50 | omegacsd_FAHTUD,2,2,2 51 | omegacsd_FECPUY,3,1,2 52 | omegacsd_FEYKUP,2,2,2 53 | omegacsd_FIJJUD,2,3,1 54 | omegacsd_FOPMIG,1,2,2 55 | omegacsd_FOWPOW,2,2,2 56 | omegacsd_FUCFIS,2,2,2 57 | omegacsd_FUDVUV,2,2,1 58 | omegacsd_FUHHAR,2,2,2 59 | omegacsd_FUNXUH,1,2,2 60 | omegacsd_FUNYAO,1,2,2 61 | omegacsd_FURACM,2,2,1 62 | omegacsd_GALMOV,2,2,1 63 | omegacsd_GATPOG,2,1,1 64 | omegacsd_GEBJOM,2,1,2 65 | omegacsd_GEKWAU,2,2,2 66 | omegacsd_HADLAZ,2,2,2 67 | omegacsd_HALJOT,1,2,1 68 | omegacsd_HAVRUR,2,2,1 69 | omegacsd_HEJTAR,2,1,1 70 | omegacsd_HEKROE,2,1,1 71 | omegacsd_HEXYIS,2,2,1 72 | omegacsd_JOXFIL,2,2,2 73 | omegacsd_JUBGES,2,1,2 74 | omegacsd_JUDLUP,3,2,2 75 | omegacsd_JUKZUK,1,1,2 76 | omegacsd_KAVLIC,2,2,3 77 | omegacsd_KAXXAI,1,1,2 78 | omegacsd_KEMHOZ,3,1,2 79 | omegacsd_KIHWAZ,2,1,1 80 | omegacsd_KIHWED,2,2,2 81 | omegacsd_LAWJEY,2,2,1 82 | omegacsd_LEKMET,2,2,1 83 | omegacsd_LERKAU,2,1,1 84 | omegacsd_LETBAN,2,1,1 85 | omegacsd_MAMNAQ,1,2,1 86 | omegacsd_MINTSA,2,2,1 87 | omegacsd_MRMPYR,1,2,1 88 | omegacsd_PAPPHI,1,2,2 89 | omegacsd_PEXFED,1,2,2 90 | omegacsd_PIDSIE,1,1,2 91 | omegacsd_PMAANO01,2,2,1 92 | omegacsd_PMCPRC10,2,2,2 93 | omegacsd_PMPBTZ,1,1,2 94 | omegacsd_PMTSZD,2,3,2 95 | omegacsd_PNBPIP,2,2,2 96 | omegacsd_SAVXOC,2,2,2 97 | omegacsd_SEMDET,1,2,1 98 | omegacsd_SIFJIA,2,1,2 99 | omegacsd_SLFNMB04,2,2,2 100 | omegacsd_TAJSEC,1,1,2 101 | omegacsd_TAPZEP,2,3,1 102 | omegacsd_TEKBIU,1,2,3 103 | omegacsd_VADTAV,1,1,2 104 | omegacsd_VENRUB,2,1,2 105 | omegacsd_VOXMOK,1,1,2 106 | omegacsd_WESZOJ,3,1,3 107 | omegacsd_WEVTIA,2,2,2 108 | omegacsd_WIDDIW,1,1,2 109 | omegacsd_YAHBOY,2,1,2 110 | omegacsd_YESPIV,1,1,2 111 | omegacsd_YINDII,2,1,2 112 | omegacsd_YITLES,2,1,1 113 | omegapdb_1bto,1,1,1 114 | omegapdb_1c1u,2,2,2 115 | omegapdb_1d3g,1,1,2 116 | omegapdb_1e2m,2,1,1 117 | omegapdb_1gj6,2,2,1 118 | omegapdb_1h1p,1,1,1 119 | omegapdb_1k2t,2,2,2 120 | omegapdb_1m5d,2,1,2 121 | omegapdb_1n2b,1,1,1 122 | omegapdb_1p1o,2,1,2 123 | omegapdb_1pa9,3,2,2 124 | omegapdb_1q91,2,3,3 125 | omegapdb_1syh,2,1,2 126 | omegapdb_1toj,1,1,2 127 | omegapdb_1ur8,1,1,1 128 | omegapdb_1utt,1,2,2 129 | omegapdb_1uwc,2,1,2 130 | omegapdb_1w1q,1,1,1 131 | omegapdb_1wvj,2,1,1 132 | omegapdb_1xap,2,2,2 133 | omegapdb_1xqc,2,1,2 134 | omegapdb_1yc4,2,2,2 135 | omegapdb_2aj8,2,2,2 136 | omegapdb_2aw1,2,2,2 137 | omegapdb_2bgd,2,2,1 138 | omegapdb_2brc,2,2,2 139 | omegapdb_2evc,2,2,1 140 | omegapdb_2f7p,1,1,2 141 | omegapdb_2flb,2,2,2 142 | omegapdb_2ggd,2,1,3 143 | omegapdb_2iuz,2,1,2 144 | omegacsd_CLPTBU,2,1,2 145 | 146 | 147 | 148 | 149 | 150 | 151 | 152 | 153 | 154 | 155 | 156 | 157 | 158 | 159 | 160 | 161 | -------------------------------------------------------------------------------- /result/confab_no_evaluation/five_confab_no.txt: -------------------------------------------------------------------------------- 1 | Number,target 2 | 1044,omegacsd_CAVNUI 3 | 3348,omegacsd_SFDMOX 4 | 1216,omegacsd_FEKYEZ 5 | 4895,omegacsd_LIKMEX 6 | 11231,omegacsd_PEBHAF 7 | 1779,omegacsd_VORJER 8 | 7804,astex_1gm8 9 | 2205,omegacsd_DOLJIX 10 | 436,omegacsd_DIZWAK 11 | 1420,omegapdb_1iy7 12 | 25432,omegacsd_FURSEM01 13 | 6029,omegacsd_SEYPUH 14 | 287,omegacsd_WEBCOV 15 | 280,omegapdb_1d3h 16 | 3547,omegacsd_CIXFIY 17 | 3056,omegacsd_FEFPOV 18 | 4998,omegapdb_2iko 19 | 28200,omegacsd_LACCEX 20 | 2091,omegacsd_YICPIJ 21 | 30954,omegacsd_DEBBER 22 | 1793,omegacsd_GAVMIZ 23 | 591,omegacsd_PXEZSD 24 | 2665,omegacsd_GEHKIN 25 | 14343,omegacsd_CETZOQ 26 | 824,omegacsd_YILDOM 27 | 3879,omegacsd_VEYRAS 28 | 826,omegacsd_FUMBOE 29 | 504,omegacsd_DUZDAD 30 | 1412,omegapdb_1v2k 31 | 1686,omegacsd_NBPENC 32 | 402,omegacsd_ABZNPS 33 | 16141,omegacsd_SINKUV 34 | 3888,omegapdb_1o37 35 | 8647,astex_1xm6 36 | 10696,omegacsd_FIBREN 37 | 840,omegacsd_SPIRIL 38 | 1371,omegacsd_CMXPYO 39 | 1696,omegacsd_JUVPAR 40 | 5084,omegacsd_HEMLOA 41 | 2115,omegacsd_CIPXEE 42 | 768,omegacsd_CABCUD 43 | 636,omegacsd_WAVTIW 44 | 1477,omegacsd_BAFJEX10 45 | 606,omegapdb_2byh 46 | 1926,omegacsd_GASPUL 47 | 1975,omegacsd_COKTAX 48 | 864,omegapdb_2f71 49 | 34416,omegapdb_1xom 50 | 14274,omegacsd_BATROD 51 | 2304,omegacsd_KOJMEB 52 | 846,omegacsd_KUBHEU 53 | 431,omegacsd_BTHYDX 54 | 849,omegacsd_WAMZAL 55 | 7642,astex_1nav 56 | 23432,omegapdb_1r6w 57 | 2536,omegacsd_DERZAB 58 | 1584,omegacsd_HEPYAC 59 | 21356,omegacsd_BUHNIB 60 | 2264,omegacsd_CIJVAS 61 | 9690,omegacsd_BHMPET 62 | 1562,omegacsd_ACPIXZ 63 | 10050,omegacsd_HEKZAY 64 | 3548,omegacsd_VURTOR 65 | 1639,omegacsd_CUWRIV 66 | 770,omegapdb_1jsl 67 | 7713,omegacsd_HEVXEL 68 | 4393,omegapdb_1uf8 69 | 625,omegapdb_2izl 70 | 1303,omegapdb_1sn5 71 | 24705,omegacsd_PKOJSI 72 | 2108,omegacsd_YOXDEU 73 | 998,omegacsd_PIBSXM 74 | 4595,omegapdb_1uu9 75 | 10741,omegacsd_FUSZOI 76 | 397,omegacsd_ANTZOB 77 | 6530,astex_1v4s 78 | 11588,omegapdb_1exa 79 | 4278,omegacsd_GIHWUP 80 | 1592,omegacsd_CBZHYX 81 | 7766,omegacsd_CEWFUF 82 | 4543,omegacsd_LACPAG 83 | 639,omegapdb_1qnf 84 | 986,omegacsd_DCTXAN 85 | 9537,omegapdb_1r34 86 | 3456,omegacsd_BEXVOP 87 | 4371,omegacsd_SOPSIZ 88 | 8075,omegacsd_DOTFEX 89 | 24000,omegapdb_3cbs 90 | 1620,omegacsd_FOLYIO 91 | 14400,omegacsd_ECBHMP 92 | 2185,omegacsd_HEPKUI 93 | 18972,astex_1t9b 94 | 1159,omegacsd_VOXHAR 95 | 428,omegacsd_CLPNXA 96 | 3660,omegacsd_TPHPRO 97 | 974,omegacsd_YAHFAO 98 | 4655,omegacsd_VIBWIM 99 | 3230,omegapdb_1w9u 100 | 4674,omegacsd_CAFGIZ 101 | 888,omegacsd_BUDCUY 102 | 3522,omegapdb_1q72 103 | 4261,omegacsd_KICRIX 104 | 2400,omegacsd_DAXKAO 105 | 2607,omegacsd_FEYJEY 106 | 12660,omegapdb_1s63 107 | 53044,omegacsd_PACVUK 108 | 672,omegacsd_GASXED 109 | 8469,omegacsd_YULZOU 110 | 10297,omegacsd_CUJSAB 111 | 6492,omegacsd_HEXFEV 112 | 21420,omegacsd_LINLAV 113 | 986,omegacsd_GEJLAI 114 | 20002,omegacsd_SEMXEN 115 | 3384,omegacsd_YUYJEH 116 | 588,omegapdb_1nqu 117 | 6709,omegacsd_PXMPEN 118 | 4392,omegacsd_MBZTZT10 119 | 6904,omegacsd_CPYPTZ 120 | 2778,omegacsd_DECZIU 121 | 1719,omegacsd_DOXANN 122 | 12851,omegacsd_VAYXOI 123 | -------------------------------------------------------------------------------- /result/confab_no_evaluation/four_confab_no.txt: -------------------------------------------------------------------------------- 1 | Number,target 2 | 240,omegacsd_VIBNID 3 | 648,omegacsd_DENBUT 4 | 876,omegacsd_BZAPUC20 5 | 1511,omegacsd_VAMCUH 6 | 251,omegacsd_AMOCMS10 7 | 1296,omegacsd_SORCOR 8 | 160,omegacsd_KECDUR 9 | 3912,omegacsd_VUSKID 10 | 3552,omegacsd_DIAVER 11 | 2253,omegapdb_1m5b 12 | 278,omegacsd_HBFRAN 13 | 156,omegacsd_GIFZAW 14 | 2732,omegapdb_1xn0 15 | 2631,omegacsd_DIWWUB 16 | 3072,omegacsd_YEYVED 17 | 540,omegacsd_PIKDIW 18 | 92,omegacsd_SIHDES 19 | 267,omegacsd_FIXNUV 20 | 25,omegacsd_CDBMPI10 21 | 315,omegacsd_HEPGAK 22 | 470,omegacsd_SIHVUA 23 | 17469,omegapdb_1hyo 24 | 169,omegacsd_FPAMCA 25 | 741,omegacsd_KABJOM 26 | 3809,omegacsd_WIKJOP 27 | 1128,omegacsd_NFCSEY 28 | 279,omegacsd_QQQHDG10 29 | 78,omegapdb_1k2u 30 | 396,omegacsd_MATSTA10 31 | 2405,omegapdb_1ofd 32 | 3691,omegacsd_LIKGIV 33 | 238,omegapdb_1y6q 34 | 566,omegacsd_MTBPNP 35 | 190,omegacsd_MLDPHE10 36 | 450,omegacsd_BESCEH 37 | 493,astex_1n46 38 | 36,omegacsd_DIWPUU 39 | 142,omegacsd_YAYDEH 40 | 578,omegacsd_HEMXIG 41 | 1345,omegacsd_FOJZUZ 42 | 216,omegapdb_1o3m 43 | 1680,omegacsd_VOWXEK 44 | 140,omegacsd_KOKBIV 45 | 16843,omegacsd_TAZXAT 46 | 568,omegacsd_WELGAV 47 | 256,omegacsd_FEMMAL 48 | 750,omegacsd_GINKUJ 49 | 568,omegacsd_DABGUI 50 | 360,omegacsd_YOPRAW 51 | 411,omegacsd_CIBPEI 52 | 406,omegacsd_CELXOG 53 | 14659,omegacsd_BAJZOB10 54 | 129,omegacsd_FUPFIF 55 | 102,omegacsd_COYPIP 56 | 791,omegapdb_1ik4 57 | 2327,omegapdb_1qy5 58 | 252,omegacsd_GIKJOZ 59 | 4410,astex_1tt1 60 | 19,omegacsd_CBMHZP 61 | 1944,omegacsd_BAFYOW 62 | 816,omegacsd_WASTEP 63 | 48,omegacsd_BUTDID 64 | 288,astex_1owe 65 | 606,omegacsd_HEMWUR 66 | 168,omegapdb_2hd6 67 | 213,omegacsd_CUNTIO 68 | 875,omegacsd_GIHKAJ 69 | 525,omegacsd_HAVJET 70 | 4018,astex_1ig3 71 | 467,omegacsd_FEVZUB 72 | 120,omegacsd_VUGDEG 73 | 405,omegacsd_FOBZIF 74 | 864,omegapdb_2bts 75 | 521,astex_1tow 76 | 122,omegacsd_LAXWEM 77 | 75,omegacsd_CAGXEN 78 | 4255,omegacsd_COFHIO10 79 | 680,omegacsd_SOPNAM 80 | 881,omegacsd_CEKNOV 81 | 208,omegacsd_YAGWOS 82 | 12,astex_1oq5 83 | 759,omegacsd_JUDWEK 84 | 595,omegapdb_1m2x 85 | 189,omegacsd_DUHSUU 86 | 135,omegacsd_KEBVES 87 | 600,omegacsd_PBYXCH 88 | 141,omegacsd_ABHYTZ 89 | 232,omegacsd_PBBSHD 90 | 931,omegacsd_TECSUP 91 | 138,omegacsd_SEFLIY 92 | 3928,omegacsd_FAJVAN 93 | 270,omegapdb_2g8n 94 | 2042,omegapdb_1m5f 95 | 479,astex_1ke5 96 | 7564,omegapdb_1gz8 97 | 454,omegacsd_TAPBZO 98 | 84,omegacsd_DOPXIP 99 | 4344,omegacsd_CALLEG 100 | 2444,omegacsd_DOHREX 101 | 555,omegacsd_SAVYET 102 | 6708,omegacsd_KAVNOK 103 | 534,omegapdb_1gjd 104 | 1504,omegapdb_1h2k 105 | 2272,omegacsd_PTHPAL 106 | 458,omegacsd_BEHHOL10 107 | 441,omegacsd_DUPKII 108 | 383,omegacsd_FIVPUV 109 | 1490,omegapdb_1yc1 110 | 789,omegacsd_KUHNUW 111 | 1692,omegapdb_1o2q 112 | 546,omegacsd_SLFNMF02 113 | 149,omegacsd_DADDUH 114 | 347,omegacsd_VEXROF 115 | 248,omegacsd_CPPHAM 116 | 140,omegapdb_1r4p 117 | 3305,omegapdb_2hb1 118 | 1595,omegacsd_CUHNEY10 119 | 840,omegacsd_BZAPCX10 120 | 235,omegacsd_YAZHUC 121 | 1085,omegapdb_1pck 122 | 1206,omegacsd_FOLMEY 123 | 970,omegacsd_LABLOP 124 | 1027,astex_1oyt 125 | 684,omegapdb_1uf7 126 | 39,omegacsd_CELDEC 127 | 531,astex_1l2s 128 | 1296,omegacsd_DENDAC 129 | 4173,omegacsd_CODYUP10 130 | 1133,astex_1tz8 131 | 280,omegacsd_DUMTAG 132 | 1157,omegacsd_FAVYEG 133 | 461,omegacsd_HECHEC 134 | 3799,omegacsd_SADXIE 135 | 1728,astex_1opk 136 | 1200,omegacsd_EHMPYX10 137 | 1007,omegapdb_1g6c 138 | 8942,omegacsd_LADTOZ 139 | 1104,omegacsd_PCPTZA 140 | 171,omegacsd_FIWLUS 141 | 288,omegacsd_ANTZOA 142 | 1039,omegapdb_1j3f 143 | 897,omegacsd_WESFOP 144 | 504,omegacsd_CPQZOL 145 | 967,omegacsd_YUKKUK 146 | 357,omegacsd_DIGSIV 147 | 4800,omegapdb_2cbs 148 | 81,omegacsd_AURMIN 149 | 610,omegacsd_SOWCOW 150 | 380,omegacsd_VOXNOL 151 | 8660,omegapdb_2btr 152 | 88,omegacsd_DAWRAU 153 | 281,omegacsd_JUBJOF 154 | 576,omegacsd_EITDZL 155 | 177,omegacsd_DIZREJ 156 | 270,omegacsd_CMXPMB 157 | 436,omegacsd_FOMDUG 158 | 10000,omegapdb_1s8j 159 | 55,omegacsd_FEWBAK 160 | 612,omegacsd_LETBUH 161 | 144,omegapdb_1gja 162 | 576,omegacsd_CMPEPI 163 | 657,omegacsd_JUHHEZ 164 | 3456,omegapdb_1o3l 165 | 847,omegapdb_1nnk 166 | 3173,omegacsd_VOPDIN 167 | 155,omegacsd_BIBHID 168 | 223,omegacsd_GEJJUA 169 | 141,omegacsd_YOSMOI 170 | 5079,omegapdb_1sa4 171 | 144,omegacsd_HASCOT 172 | 256,omegacsd_ABVPRO 173 | 883,omegacsd_HEVJAT 174 | 64,omegapdb_1oks 175 | 89,omegacsd_PMPAIN 176 | 1172,omegapdb_1rf6 177 | 45,omegacsd_KACKII 178 | -------------------------------------------------------------------------------- /result/confab_no_evaluation/one_confab_no.txt: -------------------------------------------------------------------------------- 1 | Number,target 2 | 12,astex_1hq2 3 | 12,astex_1p2y 4 | 12,omegapdb_1xge 5 | 12,astex_1xoz 6 | 6,omegapdb_1yc5 7 | 8,astex_1hnn 8 | -------------------------------------------------------------------------------- /result/confab_no_evaluation/six_confab_no.txt: -------------------------------------------------------------------------------- 1 | Number,target 2 | 6100,omegacsd_SILTUC 3 | 2647,omegacsd_COKBOT 4 | 935,omegacsd_TAPSOS 5 | 2101,omegapdb_1v2n 6 | 287168,omegacsd_DAFVUB 7 | 3166,omegacsd_JOTDAX 8 | 10676,omegapdb_1h1s 9 | 9873,omegacsd_YULXIM 10 | 15609,omegacsd_COYTOZ 11 | 2543,astex_2bsm 12 | 5505,astex_1yqy 13 | 6066,omegacsd_BENPRL 14 | 11973,omegacsd_BUYZIE 15 | 110247,omegacsd_MVERIQ 16 | 7470,omegacsd_SISYIC 17 | 3263,omegacsd_ABSBPP 18 | 2627,omegapdb_2j47 19 | 3942,astex_1s3v 20 | 26248,omegacsd_CMANPQ 21 | 143694,omegacsd_AZLNPR 22 | 11699,omegacsd_DEBBOB 23 | 377,omegacsd_FLPNTX10 24 | 17527,omegacsd_HEHVOF 25 | 11387,omegacsd_KIXLOS 26 | 194503,omegapdb_2gss 27 | 206,omegacsd_SIHDIW 28 | 9087,omegacsd_CATXIE 29 | 750402,omegacsd_COCHOL 30 | 120595,omegapdb_1g4s 31 | 11858,omegacsd_PMANAQ 32 | 55528,omegacsd_FAWREA 33 | 12363,omegapdb_1is0 34 | 70116,omegacsd_PMEPEN 35 | 586,omegacsd_TEDBUZ 36 | 4581,omegacsd_KEJGEL 37 | 7987,astex_1v48 38 | 32707,omegacsd_YAZBAC 39 | 15717,omegacsd_GIHTUM 40 | 84333,omegacsd_DAFTOT 41 | 96796,omegacsd_FOYLIO 42 | 2324,omegacsd_KOTGIJ 43 | 37280,omegacsd_DISHOC 44 | 3342,omegacsd_FANPUF 45 | 1227,omegacsd_SURREC 46 | 27465,omegacsd_COZFOM 47 | 97023,omegacsd_SAGWOM 48 | 3231,omegacsd_BIBSEK 49 | 2108,omegacsd_YABKOB 50 | 1296,omegacsd_KUFPIK 51 | 1140,omegacsd_LANXED 52 | 30423,omegacsd_CARNID 53 | 19777,omegapdb_2j34 54 | 16952,astex_1u1c 55 | 27445,omegacsd_KOFLOG 56 | 3358,omegacsd_FHFPBY 57 | 31955,omegacsd_PNPAUR 58 | 43103,omegacsd_TANNOL 59 | 249146,astex_1meh 60 | 266314,omegacsd_FUHLID 61 | 5268,omegacsd_CFBPBI 62 | 6157,omegacsd_ACENHT 63 | 285311,omegapdb_2f34 64 | 20006,omegacsd_FAHXIV 65 | 17443,omegacsd_PEPHEX 66 | 43326,omegacsd_SUKPET 67 | 20815,omegacsd_KOFLIA 68 | 5188,omegapdb_1uf5 69 | 31501,omegacsd_KOFMIB 70 | 1000,omegacsd_PINSAG 71 | 11158,omegacsd_NADZIB 72 | 7830,omegacsd_HATKES 73 | 15700,omegapdb_1f06 74 | 17542,omegacsd_FOGWAZ 75 | 2117,omegacsd_CIDSIR 76 | 7525,omegacsd_SIHGIZ 77 | 89496,astex_1ywr 78 | 527016,omegacsd_HAVLUL 79 | 1389,omegacsd_FBPAZD 80 | 88512,astex_1mzc 81 | 7035,astex_1sj0 82 | 11765,omegapdb_2byi 83 | 2431,omegacsd_PMBSAN10 84 | 19699,omegapdb_1gs5 85 | 86298,omegacsd_VORDAH 86 | 24584,omegacsd_PEXJEH 87 | 8475,omegapdb_2ewb 88 | 4118,omegacsd_HALOPE 89 | 17176,omegacsd_MICONZ 90 | 3199,omegacsd_HALDOL 91 | 5552,omegapdb_1yvx 92 | 2925,omegacsd_AOPCHY 93 | 171134,omegapdb_1o2y 94 | 8807,omegacsd_CIJFEG 95 | 21548,omegacsd_COTXUE 96 | 46638,omegacsd_FABSOQ10 97 | 1366,omegacsd_FUJRUX 98 | 19920,omegacsd_FANRER 99 | 23935,omegacsd_FAXPUP 100 | 23951,omegacsd_SAGMUI 101 | 17962,omegapdb_2cji 102 | 43073,omegacsd_YOPWOP 103 | 6296,omegapdb_6prc 104 | 2301,omegapdb_1f8b 105 | 48860,omegacsd_HALSES 106 | 16080,omegacsd_BEKDIE 107 | 5821,omegacsd_LEDWAS 108 | 145146,omegacsd_EPCMPO 109 | 138720,omegacsd_SAWZUL 110 | 42227,omegapdb_1oiu 111 | 4110,omegacsd_ACTHBZ 112 | 63614,omegapdb_1uy8 113 | 10599,omegapdb_1xon 114 | -------------------------------------------------------------------------------- /result/confab_no_evaluation/three_confab_no.txt: -------------------------------------------------------------------------------- 1 | Number,target 2 | 114,omegacsd_HEKROE 3 | 210,omegapdb_1pa9 4 | 160,omegacsd_CLPTBU 5 | 90,omegacsd_BEWLIY10 6 | 308,omegacsd_LAWJEY 7 | 72,omegacsd_YITLES 8 | 66,omegacsd_YESPIV 9 | 39,omegacsd_JUKZUK 10 | 90,omegacsd_BEWLOE10 11 | 206,omegapdb_1toj 12 | 416,omegapdb_1m5d 13 | 66,astex_1jd0 14 | 180,omegacsd_BAXOZO 15 | 163,omegacsd_KIHWAZ 16 | 45,omegacsd_DAKGEB 17 | 19,omegapdb_1bto 18 | 55,omegacsd_KEMHOZ 19 | 45,omegacsd_PAPPHI 20 | 4,omegacsd_PEXFED 21 | 288,omegapdb_1uwc 22 | 334,omegacsd_SIFJIA 23 | 636,omegacsd_CUSLUX 24 | 236,omegacsd_BAFREF 25 | 324,omegapdb_2brc 26 | 98,astex_1n2v 27 | 709,omegacsd_AMPDAM 28 | 700,omegacsd_VENRUB 29 | 391,omegacsd_CLPHAC 30 | 78,omegapdb_1k2t 31 | 796,omegapdb_1utt 32 | 396,omegacsd_FUHHAR 33 | 172,omegacsd_GATPOG 34 | 48,omegacsd_FOWPOW 35 | 410,omegacsd_TEKBIU 36 | 216,omegapdb_2ggd 37 | 208,astex_1of6 38 | 708,omegapdb_1w1q 39 | 108,omegacsd_EXOADN 40 | 162,omegacsd_BETFAH 41 | 180,omegacsd_PIDSIE 42 | 110,omegacsd_HAVRUR 43 | 36,omegapdb_1d3g 44 | 432,omegacsd_SEMDET 45 | 425,omegapdb_1p1o 46 | 99,omegacsd_HADLAZ 47 | 798,omegacsd_FURACM 48 | 78,omegacsd_BUSNIM 49 | 188,omegacsd_HALJOT 50 | 201,omegacsd_LERKAU 51 | 48,omegacsd_YINDII 52 | 69,omegacsd_SAVXOC 53 | 10,omegacsd_PNBPIP 54 | 342,omegapdb_2iuz 55 | 108,omegacsd_CIBPOS 56 | 156,omegacsd_BELWOE 57 | 54,omegacsd_FUNYAO 58 | 154,omegapdb_1h1p 59 | 108,omegacsd_DUDPAT 60 | 54,omegacsd_FOPMIG 61 | 36,omegapdb_2bgd 62 | 423,omegacsd_GALMOV 63 | 337,omegacsd_GEBJOM 64 | 1088,omegacsd_CBSTHP 65 | 776,omegacsd_KAVLIC 66 | 647,omegapdb_1q91 67 | 91,omegacsd_DAHNIJ 68 | 106,astex_1n2j 69 | 336,omegacsd_BATXID 70 | 350,omegacsd_LEKMET 71 | 48,omegacsd_JOXFIL 72 | 72,omegapdb_1n2b 73 | 205,omegacsd_WESZOJ 74 | 250,omegacsd_COYVIV 75 | 44,omegacsd_CYCLIZ10 76 | 215,omegacsd_FIJJUD 77 | 54,omegacsd_DUXYOK 78 | 60,omegacsd_DEBFAR 79 | 90,omegacsd_CLPSAM 80 | 215,omegacsd_PMTSZD 81 | 120,omegacsd_CNINDO 82 | 160,omegacsd_FEYKUP 83 | 142,astex_1q4g 84 | 429,omegacsd_YAHBOY 85 | 356,omegapdb_1wvj 86 | 54,omegacsd_VADTAV 87 | 720,omegacsd_EMZPPO 88 | 270,omegacsd_FACCER10 89 | 108,omegapdb_1gj6 90 | 28,omegapdb_2aw1 91 | 90,omegacsd_ANOPPS 92 | 92,omegacsd_MINTSA 93 | 314,omegacsd_PMCPRC10 94 | 76,omegacsd_CPIPLA 95 | 95,omegacsd_SLFNMB04 96 | 18,omegacsd_FUDVUV 97 | 27,omegapdb_2f7p 98 | 31,omegacsd_TAJSEC 99 | 35,omegacsd_FAHTUD 100 | 275,omegacsd_TAPZEP 101 | 96,omegapdb_1xap 102 | 302,omegapdb_2aj8 103 | 398,omegacsd_LETBAN 104 | 36,omegapdb_1xqc 105 | 128,omegacsd_FUCFIS 106 | 47,omegacsd_COVXIU 107 | 72,astex_1q1g 108 | 108,omegacsd_DUDNUL 109 | 560,omegacsd_BSBTHP 110 | 323,omegacsd_MAMNAQ 111 | 71,omegacsd_CMAPTX 112 | 13,omegacsd_HEJTAR 113 | 99,omegacsd_FABWUA10 114 | 216,omegacsd_ABIMAZ 115 | 99,omegacsd_PMAANO01 116 | 423,astex_1r9o 117 | 83,omegacsd_VOXMOK 118 | 339,omegapdb_1syh 119 | 102,omegacsd_DCLPET 120 | 372,omegapdb_1yc4 121 | 66,omegacsd_PMPBTZ 122 | 720,omegacsd_JUBGES 123 | 48,omegapdb_1ur8 124 | 51,astex_1n1m 125 | 166,omegacsd_CENNIS 126 | 68,omegacsd_CEVTUS 127 | 864,omegapdb_1c1u 128 | 181,omegacsd_KIHWED 129 | 54,omegacsd_WEVTIA 130 | 110,omegacsd_JUDLUP 131 | 54,omegacsd_FUNXUH 132 | 26,omegacsd_BUNFUL 133 | 155,omegacsd_MRMPYR 134 | 816,omegacsd_GEKWAU 135 | 36,omegapdb_2evc 136 | 188,omegacsd_FECPUY 137 | 292,omegacsd_WIDDIW 138 | 66,omegacsd_BBSPRT10 139 | 118,omegacsd_HEXYIS 140 | 87,omegapdb_1e2m 141 | 104,omegacsd_KAXXAI 142 | 108,omegapdb_2flb 143 | 42,omegacsd_DANNEL 144 | 32,omegacsd_CANPUC 145 | 36,omegacsd_CMSMOC 146 | -------------------------------------------------------------------------------- /result/confab_no_evaluation/two_confab_no.txt: -------------------------------------------------------------------------------- 1 | Number,target 2 | 120,astex_1uou 3 | 88,omegapdb_2c4w 4 | 55,astex_1ia1 5 | 36,astex_1w2g 6 | 36,omegapdb_1n3z 7 | 36,astex_1p62 8 | 134,astex_1lrh 9 | 36,astex_1of1 10 | 33,astex_1hp0 11 | 16,astex_1sg0 12 | 18,omegapdb_1v97 13 | 27,astex_1j3j 14 | 128,astex_1m2z 15 | -------------------------------------------------------------------------------- /result/energy/one_123.txt: -------------------------------------------------------------------------------- 1 | Target,Uniform,EI,LCB,N_rot 2 | astex_1hq2,1.1775580911019006,-0.009269972113365554,-0.009200728339031627,1 3 | astex_1p2y,8.626437727508641,-0.005135597444773765,-0.005127304125959853,1 4 | omegapdb_1xge,6.98705062085817,-1.6372406761231417,-1.637271548843799,1 5 | astex_1xoz,51.97965431609609,-0.25519421767349115,-0.2550417342836937,1 6 | omegapdb_1yc5,4.691540274208144,-0.04148759670905022,-0.04163853330970113,1 7 | astex_1hnn,0.37115041120308945,-0.07116211798150829,-0.07121119247507579,1 8 | -------------------------------------------------------------------------------- /result/energy/one_234.txt: -------------------------------------------------------------------------------- 1 | Target,Uniform,EI,LCB,N_rot 2 | astex_1hq2,7.082559205670499,-0.009232094683632397,-0.009286907823600643,1 3 | astex_1p2y,3.000592668391292,-0.005193549429737487,-0.0051549579976217785,1 4 | omegapdb_1xge,15.113384850617962,-1.6373772664312298,-1.6372700749920455,1 5 | astex_1xoz,217.07767505425187,-0.255715639883519,-0.25574643287137633,1 6 | omegapdb_1yc5,0.048740719981545055,-0.04170821521532986,-0.041634752581131806,1 7 | astex_1hnn,0.24836716752891164,-0.07115557098629921,-0.07105150597453758,1 8 | -------------------------------------------------------------------------------- /result/energy/one_321.txt: -------------------------------------------------------------------------------- 1 | Target,Uniform,EI,LCB,N_rot 2 | astex_1hq2,4.92570617872228,-0.009200728339031627,-0.009277021674726882,1 3 | astex_1p2y,2.025672462304236,-0.005079558022917041,-0.005139794603135073,1 4 | omegapdb_1xge,5.108849194363728,-1.6372406761231417,-1.6373161801749632,1 5 | astex_1xoz,292.2593035479871,-0.2551905299144295,-0.25526124633830705,1 6 | omegapdb_1yc5,0.8409928087150043,-0.04170821521532986,-0.04162734728831197,1 7 | astex_1hnn,3.4157240709109615,-0.07117316569063092,-0.07116379084979485,1 8 | -------------------------------------------------------------------------------- /result/energy/one_345.txt: -------------------------------------------------------------------------------- 1 | Target,Uniform,EI,LCB,N_rot 2 | astex_1hq2,7.2997238346362465,-0.009300477356184444,-0.00934443947236474,1 3 | astex_1p2y,20.46937655686507,-0.005135597444773765,-0.005207803238238995,1 4 | omegapdb_1xge,16.730458996117832,-1.6372892901627267,-1.6371463896082332,1 5 | astex_1xoz,289.07963221945835,-0.25574315494411337,-0.2554187023877432,1 6 | omegapdb_1yc5,-0.030672420564165748,-0.041611457195159574,-0.04142274904859633,1 7 | astex_1hnn,3.565859850377862,-0.07118177526892566,-0.0710282944022893,1 8 | -------------------------------------------------------------------------------- /result/energy/one_456.txt: -------------------------------------------------------------------------------- 1 | Target,Uniform,EI,LCB,N_rot 2 | astex_1hq2,6.640924368754995,-0.009269972113365554,-0.009248427505873735,1 3 | astex_1p2y,5.430978683337443,-0.005146019237539434,-0.005149501446009452,1 4 | omegapdb_1xge,7.125810414667754,-1.637287288538161,6.985847841247988,1 5 | astex_1xoz,62.34430061331071,-0.25522043906183,-0.255223994955017,1 6 | omegapdb_1yc5,4.755578498980025,-0.04150072130936877,-0.041633938900975664,1 7 | astex_1hnn,0.4692855986655289,-0.07118181901679321,-0.07121119247507579,1 8 | -------------------------------------------------------------------------------- /result/energy/two_123.txt: -------------------------------------------------------------------------------- 1 | Target,Uniform,EI,LCB,N_rot 2 | astex_1uou,23.365832344363916,2.518244611743853,0.08192640611395063,2 3 | omegapdb_2c4w,1.9430458319574484,-0.09725931469475313,0.1443629112747402,2 4 | astex_1ia1,13.892428069358004,1.1372913780144245,0.5031195892018019,2 5 | astex_1w2g,26.101422763001132,-0.17121694881279836,1.5150832441049857,2 6 | omegapdb_1n3z,39.07708988698744,-0.5035760256057529,-0.5297425124928026,2 7 | astex_1p62,27.52588551849628,-1.1500606407677978,0.2648835778242571,2 8 | astex_1lrh,764.0115210211479,0.585124718720941,0.9604182566353927,2 9 | astex_1of1,9.297647287082214,-0.18732039359085206,-0.20808200164108825,2 10 | astex_1hp0,23.308607043297485,2.963805339911815,1.1406506140345982,2 11 | astex_1sg0,2.0544168365148394,-0.10364897978981702,-0.10662118210692739,2 12 | omegapdb_1v97,8.432431036440647,-0.5127971289130571,-0.5173275517860461,2 13 | astex_1j3j,-9.024231294434223,-8.884024082776108,-9.97280107334575,2 14 | astex_1m2z,9.115760197445951,0.012442393728832712,4.919363077311431,2 15 | -------------------------------------------------------------------------------- /result/energy/two_234.txt: -------------------------------------------------------------------------------- 1 | Target,Uniform,EI,LCB,N_rot 2 | astex_1uou,40.488887037862526,0.43921452863430943,2.2303197135190658,2 3 | omegapdb_2c4w,1.226490484190876,0.22652405922021046,-0.021905709557046293,2 4 | astex_1ia1,2102.1613672270164,0.5250237924794021,-0.2085129468911333,2 5 | astex_1w2g,5.698853317831961,1.9092121667471602,0.04860008702471674,2 6 | omegapdb_1n3z,31.37677635537314,-0.5260148786919956,-0.5313757634606731,2 7 | astex_1p62,127.3589782119216,-1.1450052975499574,3.545083423381726,2 8 | astex_1lrh,3.4778067842597693,0.29326398954878385,0.561229277014391,2 9 | astex_1of1,46.4088976778193,-0.2039851536541306,-0.11539133341354102,2 10 | astex_1hp0,69.18284600746432,2.616930100946661,0.9527079761490143,2 11 | astex_1sg0,2.133240794471014,-0.09781759952935687,-0.10655565257463451,2 12 | omegapdb_1v97,8.286352864236115,-0.5168798071786611,-0.4304418933994896,2 13 | astex_1j3j,-6.146091284092321,-9.915239235941456,-10.307924693359126,2 14 | astex_1m2z,215.92637285595112,-0.9634840041480288,1.8021122608955409,2 15 | -------------------------------------------------------------------------------- /result/energy/two_321.txt: -------------------------------------------------------------------------------- 1 | Target,Uniform,EI,LCB,N_rot 2 | astex_1uou,10.550115349264544,0.4299826785738219,1.2965658248511005,2 3 | omegapdb_2c4w,105082.40144014737,-0.28251810988979287,0.05424686725771721,2 4 | astex_1ia1,901.6157828558498,0.9072578552880515,0.881735856441253,2 5 | astex_1w2g,18.427360133722956,-0.6390764784879011,0.4700726257654182,2 6 | omegapdb_1n3z,35.82229648474649,2.201029434641825,5.228722564360908,2 7 | astex_1p62,28.476658678794614,-1.0978446695215993,0.3503256296995332,2 8 | astex_1lrh,8.934569211835495,0.3658344514530043,0.3658344514530043,2 9 | astex_1of1,49.421221205952165,-0.19728432091972792,-0.20629356706469792,2 10 | astex_1hp0,12.22434931073478,-0.3925259796282319,-0.49966190918161146,2 11 | astex_1sg0,1.1303068852847815,-0.10508092225090593,-0.09582517041910421,2 12 | omegapdb_1v97,4.246646453548372,-0.49708351213223523,-0.5169686187016893,2 13 | astex_1j3j,-5.637491484016309,-5.844860757204472,-9.513802656607197,2 14 | astex_1m2z,6.052227949029856,-0.23604296732852958,-0.5928600754593276,2 15 | -------------------------------------------------------------------------------- /result/energy/two_345.txt: -------------------------------------------------------------------------------- 1 | Target,Uniform,EI,LCB,N_rot 2 | astex_1uou,18.23551646037589,0.5080643932496685,2.0605690306587547,2 3 | omegapdb_2c4w,26.695693767864853,0.3195611108622245,-0.22063177752508523,2 4 | astex_1ia1,7.180307692637513,0.08523113462753429,0.08523113462753429,2 5 | astex_1w2g,5.588155602457228,1.2410854700245508,0.4726250013211484,2 6 | omegapdb_1n3z,17.812687397773743,-0.5246510252189012,1.3983361912569308,2 7 | astex_1p62,8.858197682844128,-0.1640863257386087,10.218899444190335,2 8 | astex_1lrh,1367.4260458636393,0.30636994660585515,0.5924900884491677,2 9 | astex_1of1,5.866929674553461,-0.20700760890137815,-0.20682556624066706,2 10 | astex_1hp0,14.218131293634599,0.042777080499988074,0.10592605550370138,2 11 | astex_1sg0,2.0443490943689255,-0.09644154712118791,-0.10667300874479224,2 12 | omegapdb_1v97,6.732910553175678,-0.5173325758512348,-0.5173032306315406,2 13 | astex_1j3j,226.7058840968209,-9.956630714440394,-10.256399440894569,2 14 | astex_1m2z,6.115589007823644,-0.9695353991274942,3.0435919112685212,2 15 | -------------------------------------------------------------------------------- /result/energy/two_456.txt: -------------------------------------------------------------------------------- 1 | Target,Uniform,EI,LCB,N_rot 2 | astex_1uou,4.519289764358703,0.4222172168150564,2.4442471218133903,2 3 | omegapdb_2c4w,2147.971298000612,0.03803292919835144,0.023959534051329,2 4 | astex_1ia1,1.393682584155684,0.410828233193655,0.6320570591520607,2 5 | astex_1w2g,22.62035022977053,1.112824354397965,-0.6669292879865978,2 6 | omegapdb_1n3z,16.23068279532623,-0.524858593884872,-0.5308227221597974,2 7 | astex_1p62,17.117007743292483,0.7704036493641766,1.3435747593180594,2 8 | astex_1lrh,56.853276041060795,2.07782565008673,0.4824387914065582,2 9 | astex_1of1,9.560429312726257,-0.17361270596997258,-0.207705301255956,2 10 | astex_1hp0,27.616096142692612,0.5702573383127003,-0.0021337247489015,2 11 | astex_1sg0,1.6902897040016356,-0.1064078287068071,-0.10646809345078623,2 12 | omegapdb_1v97,1.2242585341012955,-0.514004513598799,-0.5173095102329199,2 13 | astex_1j3j,646.1908906547499,-10.258872887750812,-9.839385621176476,2 14 | astex_1m2z,5.466805408190936,-0.3632648031156691,0.6926546910401328,2 15 | -------------------------------------------------------------------------------- /result/rmsd/five_bo_rmsd_ref.txt: -------------------------------------------------------------------------------- 1 | Target,Uniform,EI,LCB,Confab,N_rot 2 | omegacsd_CAVNUI,1.5826409192951547,1.51107739276045,2.2250365850655207,0.8340654952632071,5 3 | omegacsd_VORJER,2.63792099965191,3.521025459893119,2.2858295517561884,2.3871459779576996,5 4 | omegacsd_DIZWAK,1.378892856050008,0.7766415395510751,1.110942993159132,1.2065126715342176,5 5 | omegapdb_1d3h,1.1379419947571265,1.3438571433479818,1.0510760189212234,0.9882842617955578,5 6 | omegacsd_CIXFIY,3.0671219912203,0.9227878483823061,1.7341442568897103,0.7278552173059517,5 7 | omegacsd_FEFPOV,1.1508842242330215,1.177854094695655,1.3629018403638913,1.301025738111825,5 8 | omegapdb_2iko,2.839279045735446,2.0204092588205285,0.7000113581085686,1.2255027714077047,5 9 | omegacsd_GAVMIZ,1.600718429286834,0.9868398382507461,1.3220303065934993,0.8420974122399533,5 10 | omegacsd_PXEZSD,2.2829177563439953,0.54620298708155,1.438196850231719,0.9052789397410462,5 11 | omegacsd_YILDOM,0.9714483159687596,0.8497259771831455,0.629322908071785,0.3068776717914913,5 12 | omegacsd_DUZDAD,0.6605069457946638,0.5954999289203379,1.0317449864645711,0.4959886829436382,5 13 | omegacsd_NBPENC,1.2209611672395912,0.6222672858167139,1.152231519108098,1.0038672876983123,5 14 | omegacsd_ABZNPS,2.83088744461999,0.45021081668671314,0.8389164614027127,0.2575917228159029,5 15 | omegapdb_1o37,0.7465894456242711,1.103818450950613,1.0826554449409367,0.6144286926711116,5 16 | omegacsd_CMXPYO,1.0017815415604518,0.47485149291210943,1.2073489853232133,0.5489845554574103,5 17 | omegacsd_JUVPAR,0.49556019144715246,0.4823258114248758,0.48419811499173865,0.8027534399101737,5 18 | omegacsd_HEMLOA,1.4618238245518147,1.4640465408540475,1.374638851389443,0.3669033474430325,5 19 | omegacsd_CIPXEE,1.094734819812871,1.9871790798555207,0.4538623040250853,1.5446361976489957,5 20 | omegacsd_WAVTIW,2.56577898240765,1.797984856190778,1.3026106781111342e-15,1.013284361356739,5 21 | omegapdb_2byh,1.797491564702629,1.9639731786624544,1.1664661566710726,1.4728664203529083,5 22 | astex_1nav,1.1203421189022265,1.634331133765652e-15,1.634331133765652e-15,0.6996197124590877,5 23 | omegacsd_CIJVAS,1.4194114602250947,1.6208753499050974,2.059373104653416,0.5229630030598638,5 24 | omegacsd_ACPIXZ,0.9366199958394592,1.0573156825015864,0.8945905432406793,1.3263422585163231,5 25 | omegacsd_VURTOR,2.6347239599469923,0.6483012385675839,2.2141562300582924,2.692076248105165,5 26 | omegacsd_CUWRIV,2.2252491313593716,1.946830630464535,2.396150748666131,2.0021863707771868,5 27 | omegapdb_2izl,1.1731225466927826,1.92655159491357,2.189515577708781,2.0614863757042987,5 28 | omegapdb_1sn5,1.6946547482245948,0.6531147387737312,1.3686154981180596,1.1765148201944013,5 29 | omegapdb_1exa,2.771251677986839,1.7793195005838023,2.527462848851956,0.999902132029631,5 30 | omegacsd_GIHWUP,1.5643528716975854,1.9453470460871565,0.6499755472036031,1.8488212533736843,5 31 | omegacsd_CEWFUF,1.8702219101059807,1.673173318429669,1.6125445979312223,1.8395932910560109,5 32 | omegacsd_DCTXAN,2.7023417888287034,0.3180530144769646,0.5436420826425851,1.2619903969199684,5 33 | omegacsd_SOPSIZ,2.443100182105992,1.8616870423007537,1.9686935967049966,1.757413921171862,5 34 | omegacsd_DOTFEX,0.8185066445957551,2.1302970803508026,0.685457560467433,0.933200748345917,5 35 | omegapdb_3cbs,1.2562283893057709,0.8549062112639133,0.2109989067549203,0.3535048852978273,5 36 | omegacsd_HEPKUI,2.29334851007269,1.9695952585958418,1.9747998010751424,2.1385704140773605,5 37 | omegacsd_VIBWIM,2.45681664356356,2.0501119452718304,1.7284131169904382,1.9379250288714422,5 38 | omegacsd_BUDCUY,0.8848894885138199,0.5853330752363829,0.39155708149672075,0.276029225309907,5 39 | omegacsd_GASXED,3.427704975056066,9.719805006275266e-16,1.1683513252021862,1.2077379084830224,5 40 | omegacsd_YULZOU,2.164291272471867,2.080937340174754,1.7968822492910501,1.6480563106244277,5 41 | omegacsd_SEMXEN,2.7359288070555867,1.9232672754451479,1.7760235237434099,1.0126228908868098,5 42 | omegacsd_YUYJEH,2.1759013647667307,0.5607423718282954,0.8228042677571926,0.012369290369145055,5 43 | omegacsd_CPYPTZ,0.46616232073197805,1.089289546822332,1.1857089703472468,0.8904036818937251,5 44 | omegacsd_DECZIU,1.5638859385023645,2.1218941081317,0.8332175422771315,0.7261976222215557,5 45 | -------------------------------------------------------------------------------- /result/rmsd/five_confab_rmsd_ref.txt: -------------------------------------------------------------------------------- 1 | Target,Uniform,EI,LCB,N_rot 2 | omegacsd_SFDMOX,1.7674157970304025,0.38906541512209736,0.9922444012070536,5 3 | omegacsd_FEKYEZ,0.9779782734403148,1.7300076238274351,2.3636745711078024,5 4 | omegacsd_LIKMEX,2.78493065952321,2.0484745421031136,2.7870769675993325,5 5 | omegacsd_PEBHAF,1.7678718809873866,1.0512007062302116,1.8953107365450397,5 6 | astex_1gm8,1.3157364201101172,1.5241660250983962,1.1841510611097026,5 7 | omegacsd_DOLJIX,1.6759456555264385,1.5988053387316161,1.565131106400793,5 8 | omegapdb_1iy7,0.9306633833105026,1.3709088663544318,1.5167735451720372,5 9 | omegacsd_FURSEM01,1.3920107201586507,1.33865838435031,1.0541220347842986,5 10 | omegacsd_SEYPUH,1.6813898654219688,0.7391298430351187,0.45209506094767726,5 11 | omegacsd_WEBCOV,1.0735882295878618,1.2828476705376626,2.0280890092866883,5 12 | omegacsd_LACCEX,2.186864928651405,0.9049242350637333,1.0886731394186433,5 13 | omegacsd_YICPIJ,1.7343567009210383,2.5259882079780245,2.7662857805249743,5 14 | omegacsd_DEBBER,1.9524380524934646,2.0826634831259816,1.8899219083573877,5 15 | omegacsd_GEHKIN,1.6847906975124913,1.6895379613738741,0.513756929766687,5 16 | omegacsd_CETZOQ,1.5229262127166154,1.1648236131744985,1.2011719816136113,5 17 | omegacsd_VEYRAS,2.5915800394090183,1.0514216029750134,1.5038658617922267,5 18 | omegacsd_FUMBOE,1.4582015246849125,0.6566937232485133,0.24896605229003532,5 19 | omegapdb_1v2k,3.199777260669776,1.5538636837857533,1.7057416799702483,5 20 | omegacsd_SINKUV,1.360097777541732,0.7425860338888455,0.8182939243620382,5 21 | astex_1xm6,1.2845337165494937,1.973471917271276,0.6931286925419228,5 22 | omegacsd_FIBREN,2.338422151630848,2.891267045442668,2.733380862945752,5 23 | omegacsd_SPIRIL,1.0891443326172205,0.6887689770625469,2.2742912558975386,5 24 | omegacsd_CABCUD,1.8554927485199761,0.8808413897079237,1.1899595049319935,5 25 | omegacsd_BAFJEX10,0.6697654930820235,0.64232158989613,0.702715784590825,5 26 | omegacsd_GASPUL,1.8587932336690316,1.5106397075542677,1.5006055646887708,5 27 | omegacsd_COKTAX,2.1722252948883076,1.1439232695858612,2.1022148179635254,5 28 | omegapdb_2f71,1.413808187613179,1.2020406120064506,0.8394248386099576,5 29 | omegapdb_1xom,1.803281543534188,1.502572966758462,1.8228742512999563,5 30 | omegacsd_BATROD,1.791473946715204,1.0533507295679705,0.8420506509368728,5 31 | omegacsd_KOJMEB,1.1101775975173167,1.1556433653146605,1.0197552218066863,5 32 | omegacsd_KUBHEU,2.059716524041606,1.7659300582587234,2.116880912630925,5 33 | omegacsd_BTHYDX,1.1134240753732625,2.2523974628437076,0.3482815411913734,5 34 | omegacsd_WAMZAL,1.4682646475698213,0.7431752698820886,0.65740787807982,5 35 | omegapdb_1r6w,0.914442626070358,1.2386791567476174,0.7787410005153448,5 36 | omegacsd_DERZAB,1.8167105103497792,2.1996182715183648,1.626880728072302,5 37 | omegacsd_HEPYAC,2.171183485793681,2.554329551650481,1.367315886528531,5 38 | omegacsd_BUHNIB,2.2800923430058453,1.6539756417894023,1.0227010655718871,5 39 | omegacsd_BHMPET,1.7872224522608924,1.5191381341214776,0.7789250997587434,5 40 | omegacsd_HEKZAY,2.0916733169977917,0.5738010885936398,0.6013236480290455,5 41 | omegapdb_1jsl,1.063322300773971,1.2679430647979022,1.0385662070832595,5 42 | omegacsd_HEVXEL,1.8895248680502967,2.3900774259838444,2.4183398730595407,5 43 | omegapdb_1uf8,1.1378192232899387,1.2872686384380416,0.8673136296992218,5 44 | omegacsd_PKOJSI,1.31665320716916,1.456483046104868,1.0913662475256614,5 45 | omegacsd_YOXDEU,1.9070016392081193,2.6702451563081873,2.063589190237511,5 46 | omegacsd_PIBSXM,1.5788095713101982,0.8644696504420311,0.9939580441213417,5 47 | omegapdb_1uu9,1.77272881279532,1.9437074883233831,1.242406911161546,5 48 | omegacsd_FUSZOI,1.5282979787550253,1.492529052161756,1.0566921206433064,5 49 | omegacsd_ANTZOB,0.9257688805025313,1.5948239660784538,0.9366937556006767,5 50 | astex_1v4s,1.8183710597161022,2.0837268441136065,1.8978767801570835,5 51 | omegacsd_CBZHYX,1.9016701581958337,1.6785070871866454,2.0626136500940264,5 52 | omegacsd_LACPAG,2.830617015314707,1.9332086053256523,1.5129861173113266,5 53 | omegapdb_1qnf,1.5153526318078234,1.2771932620075972,1.4002351359045035,5 54 | omegapdb_1r34,2.2395747686933762,0.6526836233872685,1.6128513756758687,5 55 | omegacsd_BEXVOP,1.2253871015245101,0.5249944859690091,0.863324466975901,5 56 | omegacsd_FOLYIO,0.798422590608141,0.319353277349225,0.5927038690768195,5 57 | omegacsd_ECBHMP,1.1591960566499415,0.4986961241232977,0.8156119544032329,5 58 | astex_1t9b,2.2129396628996565,1.9833427993877801,1.9482008964877793,5 59 | omegacsd_VOXHAR,1.9664967309698436,1.671566441097876,1.374221667568888,5 60 | omegacsd_CLPNXA,2.0947371174892297,1.5619142243170985,1.4238588729538617,5 61 | omegacsd_TPHPRO,3.011806140937227,2.3093417415049253,2.2660602681451447,5 62 | omegacsd_YAHFAO,3.3631745516108227,2.3204283025555945,1.5843389606288532,5 63 | omegapdb_1w9u,1.8361830008428908,1.1315801877743192,0.41884374645922356,5 64 | omegacsd_CAFGIZ,3.8915358257366934,1.1612490741055543,0.8355079014089267,5 65 | omegapdb_1q72,1.2120651408135865,1.051546099400244,0.7669341052944856,5 66 | omegacsd_KICRIX,2.2124867533639008,1.2046367192759038,2.027460408776528,5 67 | omegacsd_DAXKAO,1.0732141872241399,1.44043413100722,1.2636334375971898,5 68 | omegacsd_FEYJEY,2.389200401124516,2.5771537427912796,1.7591931557725886,5 69 | omegapdb_1s63,2.4975879874029356,1.8291016447013433,1.3904700470663494,5 70 | omegacsd_PACVUK,2.4746830190203535,1.5004339666251896,1.6820863252348612,5 71 | omegacsd_CUJSAB,2.2503877200863074,0.9056060618389439,1.8317942177376982,5 72 | omegacsd_HEXFEV,0.47493853988094575,0.668848703070161,0.6688809289003556,5 73 | omegacsd_LINLAV,2.306021709722349,2.353824108436974,2.6084694086554565,5 74 | omegacsd_GEJLAI,1.041206433825247,1.2178209788344492,0.38530762780966654,5 75 | omegapdb_1nqu,1.3472061832093865,1.0699468667772547,1.1770289184629754,5 76 | omegacsd_PXMPEN,1.6740546515144974,0.8873705743352635,0.8948654502172799,5 77 | omegacsd_MBZTZT10,1.605595242463218,0.7586282272393283,0.9714222950559962,5 78 | omegacsd_DOXANN,1.0005182796117125,0.5171816454114168,1.2116897940138764,5 79 | omegacsd_VAYXOI,3.084494335072127,1.0476035497764202,2.3392461416122003,5 80 | -------------------------------------------------------------------------------- /result/rmsd/four_confab_rmsd_ref.txt: -------------------------------------------------------------------------------- 1 | Target,Uniform,EI,LCB,N_rot 2 | omegacsd_VIBNID,1.4846534702745384,1.19824139859466,1.0866599256849956,4 3 | omegacsd_BZAPUC20,2.080864380349715,1.9710156458236014,1.4594376638207929,4 4 | omegacsd_AMOCMS10,0.8469651887153077,0.6466323418945765,1.126397282336653,4 5 | omegacsd_SORCOR,0.8579403773616443,0.9519509918045228,1.6402987591480915,4 6 | omegacsd_VUSKID,1.3616701431569738,1.3179295896646022,0.404147413943867,4 7 | omegacsd_DIAVER,1.5966125215043145,1.2712897522195195,1.90306399868841,4 8 | omegapdb_1m5b,1.4153629428691625,1.3314501081387642,0.0412195522018023,4 9 | omegacsd_GIFZAW,0.9039902984708157,0.7717537766443234,1.4958563658460822,4 10 | omegapdb_1xn0,1.4659981250007081,0.6912128300543987,0.8675145137160636,4 11 | omegacsd_DIWWUB,0.7084559986412514,0.6040904870573207,0.5137545480822564,4 12 | omegacsd_YEYVED,1.2799551044241242,1.1573654490334897,0.24213579659007173,4 13 | omegacsd_PIKDIW,2.9289284335407424,2.572598567368284,1.1461575803485013,4 14 | omegacsd_HEPGAK,1.8952684305506609,1.8329114284000696,0.9024021762825433,4 15 | omegacsd_SIHVUA,1.9236339687622308,0.8173897657557828,1.4771999986895215,4 16 | omegapdb_1hyo,1.6111102905770678,1.2078997694764309,1.5071306584835262,4 17 | omegacsd_FPAMCA,1.9440666472486166,1.695742153036675,1.237702119860341,4 18 | omegacsd_WIKJOP,2.313203899479508,0.29180200563453895,1.154390353347885,4 19 | omegacsd_NFCSEY,1.598989177477751,1.3055510734041769,0.6156838202434093,4 20 | omegapdb_1ofd,1.3045223754917021,0.967324258821964,1.255091314245649,4 21 | omegapdb_1y6q,2.3538083403703927,1.4336120115922006,1.6314881519279354,4 22 | astex_1n46,1.5559155021331763,1.3743550242884872,0.9003579579075066,4 23 | omegacsd_HEMXIG,1.9458359465460497,0.7998347705553841,1.0622348154898793,4 24 | omegacsd_FOJZUZ,1.5039636844174258,1.805888494853072,2.1436407259015895,4 25 | omegacsd_VOWXEK,0.6965928991552939,0.926558422046066,0.43127634481413635,4 26 | omegacsd_KOKBIV,1.205001257206573,1.3733736641575274,0.2721129298323308,4 27 | omegacsd_FEMMAL,2.4839682335846494,0.9646378623845892,0.5391131372427447,4 28 | omegacsd_DABGUI,1.7702393290693919,2.1843997872008276,2.2481679461621087,4 29 | omegacsd_BAJZOB10,1.8184935715701618,1.5448326980239582,2.080263337456454,4 30 | omegapdb_1ik4,1.3036315053900982,0.17968716955658515,0.8348254743492488,4 31 | omegapdb_1qy5,1.495099893782188,1.3939062622152139,1.835610647950015,4 32 | omegacsd_WASTEP,1.6517420298304046,0.8908157743577239,1.195699456433673,4 33 | omegapdb_2hd6,0.7002891820378189,0.5994123087017933,0.7968359800910887,4 34 | omegacsd_CUNTIO,2.2517676942177127,0.6033632630406245,2.4445895228056336,4 35 | astex_1ig3,1.3997899274389296,0.7718436014156195,0.6028223025644224,4 36 | omegacsd_FEVZUB,1.0354446319417077,1.875225899330758,1.874238553545692,4 37 | omegacsd_FOBZIF,2.0957664876927073,0.8803636490456954,1.2466972860530976,4 38 | astex_1tow,1.1081379134882556,1.2960255466837964,1.1295615462734123,4 39 | omegacsd_LAXWEM,1.8897166571034145,1.3296716124941135,0.3902262728930202,4 40 | omegacsd_COFHIO10,1.9132510381050298,0.5873225450696238,0.26777330105320807,4 41 | omegacsd_YAGWOS,2.805567812964836,1.0385784278503105,2.7702912326690847,4 42 | omegapdb_1m2x,1.6969063556290331,1.8774876951227684,1.6584240733081945,4 43 | omegacsd_KEBVES,1.7168739497732932,0.4313878844149691,0.535473728446855,4 44 | omegacsd_TECSUP,2.0756006040932746,1.8331122995223907,0.3165392351544703,4 45 | omegacsd_SEFLIY,2.32092110025819,1.1760760848859813,1.527604970762312,4 46 | omegacsd_FAJVAN,1.7571065689952627,1.2599882305451855,2.0229134337973123,4 47 | omegapdb_2g8n,1.3036757249356807,1.902198247081573,1.902198247081573,4 48 | omegapdb_1m5f,1.3710240613512528,1.4392243661069684,1.4229264068238274,4 49 | astex_1ke5,1.162413118948126,1.1012692217166475,0.4093346874639049,4 50 | omegapdb_1gz8,1.4078694261330882,1.0967453550756197,0.9129596267664845,4 51 | omegacsd_DOPXIP,0.8522114932208965,0.49588759752040074,0.6189621516688405,4 52 | omegacsd_CALLEG,1.3378718326965102,1.668791775723085,1.668791775723085,4 53 | omegacsd_DOHREX,0.8423225032538975,0.8920048822001709,0.9259281997598316,4 54 | omegacsd_SAVYET,1.3875115045123017,0.3689515944957501,0.32743435967355267,4 55 | omegacsd_KAVNOK,1.9477916320032715,0.3877758248628973,1.2109533131241121,4 56 | omegapdb_1h2k,1.4000657573207114,0.9419851329978177,1.3166553379448174,4 57 | omegacsd_PTHPAL,1.091035589631296,1.84201810856816,0.7300660028757482,4 58 | omegacsd_BEHHOL10,1.1356567058206428,1.4517321394346432,2.515038254048576,4 59 | omegacsd_FIVPUV,0.7701307954912783,0.8541420526876435,1.0544352140955602,4 60 | omegacsd_KUHNUW,2.3159876114998865,1.065467448269912,1.289343324121062,4 61 | omegapdb_1o2q,1.7804031202080557,0.7000422647489267,0.8226349055485458,4 62 | omegacsd_SLFNMF02,2.0410801323846965,0.335969477267709,0.9624429535226365,4 63 | omegacsd_DADDUH,1.8275156500967338,1.6418981018145464,0.83871439911725,4 64 | omegacsd_VEXROF,2.6145979339241063,2.2253966361312556,1.444350814142998,4 65 | omegapdb_1r4p,1.4077319864709097,1.1645191776444492,1.096278994283844,4 66 | omegapdb_2hb1,1.4854289916753118,0.8668848515552726,0.40889975608803286,4 67 | omegacsd_BZAPCX10,1.6133271323974794,0.8636647283998002,0.746709075450287,4 68 | omegacsd_YAZHUC,2.1864432195334986,0.23532126612996315,0.5826871269278145,4 69 | omegapdb_1pck,1.4745926606583108,1.5316859561452458,1.508672645389275,4 70 | omegacsd_FOLMEY,1.0248529090681964,1.7413522139409041,1.716256129196576,4 71 | omegacsd_LABLOP,1.4891625427382342,0.9661502759005606,0.5395984778287825,4 72 | omegapdb_1uf7,0.9176879580115094,0.6695550131642488,0.8734284890689612,4 73 | astex_1l2s,2.371238323377965,2.039455539280512,1.9261911041285473,4 74 | omegacsd_DENDAC,1.7337325337230451,1.955378400461632,2.831455372690437,4 75 | omegacsd_CODYUP10,1.3326825902613304,1.6862299389949607,0.4653960135255355,4 76 | astex_1tz8,1.0997709240344729,0.8250895217956787,0.6285085789644984,4 77 | omegacsd_FAVYEG,0.838847869443762,0.8107698313338199,1.769595624658171,4 78 | omegacsd_SADXIE,1.945529129437706,0.8926821663082107,0.6724764394309075,4 79 | astex_1opk,1.7111786687193267,0.295151881019824,1.4556831929535634,4 80 | omegapdb_1g6c,1.1729675809117528,1.1132145294205396,1.1630353798208621,4 81 | omegacsd_LADTOZ,2.7766535411936557,0.3333061270335584,1.9984186801886672,4 82 | omegacsd_ANTZOA,1.4151107224134103,1.4147020069236347,1.1107753586627633,4 83 | omegacsd_WESFOP,1.9060181149227104,2.109482836983993,1.2878819224987645,4 84 | omegacsd_DIGSIV,2.7457551201691075,1.414428047618693,0.9784830355521322,4 85 | omegacsd_SOWCOW,1.6816533868233374,0.6773311367659041,0.5972295197279957,4 86 | omegacsd_DAWRAU,1.3573150713660171,1.1117682390837693,0.9099912720214951,4 87 | omegacsd_JUBJOF,2.166709485088571,0.3270122688310315,0.4457955721932207,4 88 | omegapdb_1gja,1.0433229571803702,0.7519847395368857,0.7810447815412553,4 89 | omegacsd_CMPEPI,1.2686725463553998,1.086863473173068,2.1209697774018887,4 90 | omegacsd_VOPDIN,0.6489002117789066,0.987153958694054,1.7049652179354087,4 91 | omegacsd_BIBHID,0.7970545146072437,1.9562965913750547,1.8800821665645855,4 92 | omegacsd_GEJJUA,1.4352921283849986,1.0091893079456362,1.2306143563618577,4 93 | omegapdb_1sa4,3.1586069750870207,3.0989116818450095,1.6499550325907026,4 94 | omegapdb_1oks,1.0644242907785355,1.04922170983316,1.2532181582219166,4 95 | omegacsd_PMPAIN,2.09156428337447,1.013995247858797,1.9690319867509192,4 96 | omegapdb_1rf6,1.7808372687926652,1.480615926455438,0.9345767702114787,4 97 | omegacsd_KACKII,2.2166930052788296,0.5661307014067575,0.5129468656551046,4 98 | -------------------------------------------------------------------------------- /result/rmsd/one_bo_rmsd_ref.txt: -------------------------------------------------------------------------------- 1 | Target,Uniform,EI,LCB,Confab,N_rot 2 | astex_1hq2,0.43454489230113724,0.0006269284599512072,0.0012720173705522777,0.01853196996051648,1 3 | astex_1p2y,1.3631897293680193,0.0005295914236964087,0.001190661287658974,0.013121783686012023,1 4 | omegapdb_1xge,0.22138820596759784,3.605892105204433e-05,7.092088982364701e-05,0.12362437065937482,1 5 | astex_1xoz,0.8416993500076811,0.0003734670196560449,0.0011191764326730696,0.09993364531263714,1 6 | omegapdb_1yc5,0.9988267911254867,2.8382217881894683e-16,0.000977841544091438,0.08522976785334861,1 7 | astex_1hnn,0.9078461010798912,0.0010163524386546461,0.0005176946419802203,0.12576353960966327,1 8 | -------------------------------------------------------------------------------- /result/rmsd/one_confab_rmsd_ref.txt: -------------------------------------------------------------------------------- 1 | Target,Uniform,EI,LCB,N_rot 2 | -------------------------------------------------------------------------------- /result/rmsd/six_bo_rmsd_ref.txt: -------------------------------------------------------------------------------- 1 | Target,Uniform,EI,LCB,Confab,N_rot 2 | omegacsd_TAPSOS,2.907831572686944,2.2779163896074626,1.6413556712629638,2.3592459643470733,6 3 | omegacsd_JOTDAX,0.995724319621782,1.60140422961337,1.5638480981112648,0.9151550110189759,6 4 | astex_2bsm,1.7195823814887086,0.8901331929570531,0.5667519724337998,1.208414284514416,6 5 | omegacsd_MVERIQ,2.48762077598397,1.7268627035704296,1.8596852079535038,0.5111177240189718,6 6 | omegacsd_SISYIC,1.2669934320225047,0.9889459868487761,1.3776864668155187,1.3804074916877327,6 7 | omegacsd_ABSBPP,1.2877185499296742,1.1993274136433545,0.9942543674901645,1.9247991713847803,6 8 | omegacsd_PMANAQ,2.2766626816698428,0.4873117778204675,1.6167108831373645e-15,2.8942985801478427,6 9 | omegapdb_1is0,1.0535153693016777,1.0030090735068058,1.3415640258125554,1.2777270566526084,6 10 | omegacsd_KEJGEL,1.8885577815385926,0.3824218189986482,2.070556051254673,2.015604253893069,6 11 | omegacsd_COZFOM,2.6300581515404633,1.3717639068469447,1.2058446908248883,0.9797948992913045,6 12 | omegacsd_SAGWOM,1.2985703177656496,1.6861085410643857,1.4687913963643025e-15,1.5049595744542328,6 13 | omegacsd_KOFLOG,1.4687298925246413,1.4599646667688375,0.9858922624865714,0.6140238528827558,6 14 | omegacsd_FUHLID,1.7985489596672894,1.6240155274394612,1.1799570298360376,1.845781611434216,6 15 | omegacsd_SUKPET,1.357148512236844,1.3221801684502207e-15,1.1547024018224692,1.9564450607495125,6 16 | omegacsd_KOFLIA,1.1324857077422317,0.9666591960608777,1.1893999082809843,1.2985008698167195,6 17 | omegacsd_KOFMIB,1.9539653153239456,0.5024437528018622,0.47200461581815617,0.6783915412860023,6 18 | omegacsd_HATKES,1.8308702647721125,0.9612445059100967,1.2693795842069726,1.8155765515001188,6 19 | omegacsd_CIDSIR,2.8491960433630408,1.431670050548354,1.2331284262172766,1.441998257910655,6 20 | omegacsd_FBPAZD,3.1663756471083,1.622776320384256,2.5290937501513486,1.5136445401055287,6 21 | omegacsd_MICONZ,1.5165401747130014,0.9967020246383783,1.2747674918540377,1.6916102142683167,6 22 | -------------------------------------------------------------------------------- /result/rmsd/six_confab_rmsd_ref.txt: -------------------------------------------------------------------------------- 1 | Target,Uniform,EI,LCB,N_rot 2 | omegacsd_SILTUC,1.8584830073938554,0.5099618496245224,2.26886345592614,6 3 | omegacsd_COKBOT,1.2721085676531616,1.674893980233927,1.7912693946107376,6 4 | omegapdb_1v2n,2.8367065825854856,2.0872990365199646,1.3631678972428816,6 5 | omegacsd_DAFVUB,2.033356639889457,1.2047227487751517,1.7992685621041644,6 6 | omegapdb_1h1s,1.9837498201655197,0.7643887933342294,2.909399319391333,6 7 | omegacsd_YULXIM,1.8148638800370118,2.156640152435291,2.439630468749388,6 8 | omegacsd_COYTOZ,2.29314761103539,1.203328765568999,0.7323925328059951,6 9 | astex_1yqy,3.2655405551530428,2.5970311204584764,1.3122925549652977,6 10 | omegacsd_BENPRL,1.5449114394519532,1.6716587920098025,2.2608883451701938,6 11 | omegacsd_BUYZIE,1.608875939850421,1.82103774730355,2.385321299692448,6 12 | omegapdb_2j47,1.0092958328300043,0.887693176342159,0.6908509243676716,6 13 | astex_1s3v,1.0099096567970578,0.8581178362661275,1.2405608752000314,6 14 | omegacsd_CMANPQ,2.623582258478429,2.4893893315211253,1.5764565587538453,6 15 | omegacsd_AZLNPR,1.5100392896813746,0.72147437311821,1.3809802540337377,6 16 | omegacsd_DEBBOB,1.8240858411871113,2.9755095871839403,2.7870240798335755,6 17 | omegacsd_FLPNTX10,2.556193802617457,1.3283786948424177,1.1605116250559304,6 18 | omegacsd_HEHVOF,1.8686643814964234,3.208013122589373,1.7670373705893674,6 19 | omegacsd_KIXLOS,2.61585311454395,1.5596128140674275,2.4153982581354185,6 20 | omegapdb_2gss,1.3088542901088944,1.5468910850250448,1.6187107820310291,6 21 | omegacsd_SIHDIW,3.097052507852077,2.4112407472741486,2.6745374578464585,6 22 | omegacsd_CATXIE,1.6116624511508122,2.323053283858955,1.9722363757942452,6 23 | omegacsd_COCHOL,2.1789444435816367,2.4083110485132333,1.459391530996932,6 24 | omegapdb_1g4s,1.1613141229739325,2.017186490008293,2.127790117336889,6 25 | omegacsd_FAWREA,1.9778031245358774,0.48752210828657644,1.294181918316725,6 26 | omegacsd_PMEPEN,1.8311607119848465,1.1281424437538001,1.4439701361770731,6 27 | omegacsd_TEDBUZ,2.538814666043231,1.7796690440440128,0.8750048050877195,6 28 | astex_1v48,2.0940713582182204,1.5330567544582498,2.5905850067037073,6 29 | omegacsd_YAZBAC,3.0288276129877416,1.7280332624573183,0.9298479653637749,6 30 | omegacsd_GIHTUM,2.818598809909234,1.5207180918215286,1.464359420081347,6 31 | omegacsd_DAFTOT,2.0377011560665803,2.885150476187547,2.5692340558870166,6 32 | omegacsd_FOYLIO,1.6659421636637872,1.2969952938123468,0.7568571352838157,6 33 | omegacsd_KOTGIJ,1.9596872405497479,0.9138631337901116,1.0069700069674599,6 34 | omegacsd_DISHOC,2.7921407080513907,1.7629965603560636,1.790498127133224,6 35 | omegacsd_FANPUF,2.180361107418228,1.1370987532590189,1.1370987532590189,6 36 | omegacsd_SURREC,2.8782908520129316,2.506412013552184,2.0059336179415697,6 37 | omegacsd_BIBSEK,1.7571989693282442,1.1094524220810307,0.7698363767916107,6 38 | omegacsd_YABKOB,1.4225788927134286,1.490654404584159,1.490654404584159,6 39 | omegacsd_KUFPIK,1.1765464826064522,2.8285452082081517,0.7233507131158683,6 40 | omegacsd_LANXED,2.2944003005352505,1.3231787157628399,1.8950772525269093,6 41 | omegacsd_CARNID,2.031939679795869,1.7049497200108945,1.1201659169110483,6 42 | omegapdb_2j34,2.793694271202375,0.8349090210023129,0.8349090210023129,6 43 | astex_1u1c,1.7641597347169482,1.4224430219495505,1.4323725209342453,6 44 | omegacsd_FHFPBY,4.390257996079788,2.5463938463013966,2.3923585143739143,6 45 | omegacsd_PNPAUR,1.3987159958881505,1.1120067996536211,1.5295053243087737,6 46 | omegacsd_TANNOL,1.3578615479802076,2.5033153942010786,2.2006460920107,6 47 | astex_1meh,1.7396398174801255,2.651689419268424,2.3576129531168695,6 48 | omegacsd_CFBPBI,1.6489879527339864,2.209487195312229,1.8296395967012162,6 49 | omegacsd_ACENHT,1.7483585961938481,1.0033028579295704,0.8865520187643009,6 50 | omegapdb_2f34,2.3342620676053003,1.2879572276321496,1.8635505793127765,6 51 | omegacsd_FAHXIV,1.258982416357463,1.3684175870012534,1.0506627676996751,6 52 | omegacsd_PEPHEX,1.0531063497140971,1.4707346603368459,1.469391292309438,6 53 | omegapdb_1uf5,1.2053198962762777,1.1436731147135077,0.7475900115578763,6 54 | omegacsd_PINSAG,1.6890912928986952,0.6173128261129812,0.8094734056784004,6 55 | omegacsd_NADZIB,1.5755950868941666,1.3298362700131134,1.5600484038821185,6 56 | omegapdb_1f06,1.4299708397093798,1.793893645219894,2.1294389574522863,6 57 | omegacsd_FOGWAZ,1.2970499498574313,0.8801154964282321,1.500568660896946,6 58 | omegacsd_SIHGIZ,3.4177436505261434,0.9115637438517692,1.308388826558277,6 59 | astex_1ywr,3.874987828203238,1.1690460873709725,3.557404806989703,6 60 | omegacsd_HAVLUL,1.5057717696652742,1.6439743775402713,0.8642606529222505,6 61 | astex_1mzc,2.5143997112574286,3.2614933656211393,2.7637585400442406,6 62 | astex_1sj0,1.89455558995842,0.7233582484638921,1.364710471111951,6 63 | omegapdb_2byi,2.313464859229928,3.7778265329345557,2.91750509245774,6 64 | omegacsd_PMBSAN10,1.6936294736588515,1.6627206135775259,0.649590956064505,6 65 | omegapdb_1gs5,1.4577804546647186,1.4175940145515138,1.0439724102909405,6 66 | omegacsd_VORDAH,1.7854568979437038,0.8845447805805052,1.2741242801229087,6 67 | omegacsd_PEXJEH,2.797635307417199,1.6464170344918079,1.9220606034317347,6 68 | omegapdb_2ewb,2.5656616251908053,1.4906354732837601,1.3317269368907125,6 69 | omegacsd_HALOPE,2.9625292481567076,1.9389432790030974,2.0985229282623,6 70 | omegacsd_HALDOL,2.2995887010200895,1.1304940122972247,1.0325757489436482,6 71 | omegapdb_1yvx,2.462591393041458,2.309714899752353,2.5638739682422993,6 72 | omegacsd_AOPCHY,0.886054581422474,0.949965960261853,0.7063993912563569,6 73 | omegapdb_1o2y,2.283731112463345,1.749387921502936,1.5172100190889146,6 74 | omegacsd_CIJFEG,2.107507678637219,2.2326115116796075,2.206872183019682,6 75 | omegacsd_COTXUE,1.5756025186166287,1.6675772661443438,2.7249233692652206,6 76 | omegacsd_FABSOQ10,2.765750439107853,2.8628947273845387,2.532223607661241,6 77 | omegacsd_FUJRUX,0.936976307697852,1.5636759522251076,0.9669234274769047,6 78 | omegacsd_FANRER,1.373666298145862,2.2785453484486955,2.3952881023550465,6 79 | omegacsd_FAXPUP,0.9843121297154593,1.2754163794889823,1.569710206528616,6 80 | omegacsd_SAGMUI,1.5367249226753035,1.5780202421219116,2.1793085358015083,6 81 | omegapdb_2cji,3.1414378742402156,2.6770270474023135,2.783413862973606,6 82 | omegacsd_YOPWOP,2.2152596317852273,1.9424020287993011,1.1481294141532576,6 83 | omegapdb_6prc,1.4463260711743608,1.1728503160800086,1.1872406641383613,6 84 | omegapdb_1f8b,1.4963605927854495,1.3883911015191936,1.4855344713112035,6 85 | omegacsd_HALSES,1.683153778758109,1.6075436069019549,0.8390411396213376,6 86 | omegacsd_BEKDIE,1.9662943906891284,1.4750122112808313,1.2697807774095375,6 87 | omegacsd_LEDWAS,1.2049200757383414,1.1361498119297175,1.029483287885971,6 88 | omegacsd_EPCMPO,1.2208640285415535,0.8973610262075693,1.0217891916148678,6 89 | omegacsd_SAWZUL,1.9604572750372853,0.9542355795750548,0.7134299625843149,6 90 | omegapdb_1oiu,1.623606876239674,2.980587537135022,0.8407238431694953,6 91 | omegacsd_ACTHBZ,1.1559312073134895,0.6559753977109164,0.9211295134484665,6 92 | omegapdb_1uy8,1.828725595403888,2.1060826783195994,1.587242627093044,6 93 | omegapdb_1xon,2.522156117186727,0.7766877643187932,0.8417737350043257,6 94 | -------------------------------------------------------------------------------- /result/rmsd/three_confab_rmsd_ref.txt: -------------------------------------------------------------------------------- 1 | Target,Uniform,EI,LCB,N_rot 2 | omegacsd_LAWJEY,0.21526111804960085,1.7784639958950037,1.7459173249695916,3 3 | omegacsd_JUKZUK,1.833037917362204,0.46448584246946123,0.7118101927280986,3 4 | omegacsd_BEWLOE10,0.8624281528778969,0.93075067066893,0.18722331519229288,3 5 | omegapdb_1toj,0.866094997247352,1.1207747121310851,0.44387367963886015,3 6 | omegapdb_1m5d,1.6870944332906554,1.3233735447529362,0.5528029286823808,3 7 | omegapdb_1bto,1.229657924098002,0.4723535848006129,0.8550549907765025,3 8 | omegacsd_KEMHOZ,1.395029414766457,0.39171391732101646,0.3522865000301634,3 9 | omegacsd_PEXFED,1.994390868370223,0.8403769483928187,1.347378164203025,3 10 | omegacsd_SIFJIA,1.849223234281317,0.6379616161716678,0.9382825677497415,3 11 | omegacsd_CUSLUX,2.4274042582367583,0.46345692218248585,2.4080334850898195,3 12 | astex_1n2v,0.9497390999658453,0.4315606044548138,0.97583200098229,3 13 | omegacsd_AMPDAM,2.2264327957104575,1.61782847885904,0.16626174757001352,3 14 | omegacsd_VENRUB,1.3379963001947937,1.523267110201574,1.7020845809823295,3 15 | omegacsd_CLPHAC,0.48789051033104286,0.6455345924860745,0.7720254441833666,3 16 | omegacsd_GATPOG,1.8470582425691,0.8214188009894109,1.034672089155414,3 17 | omegacsd_TEKBIU,0.7588643616976352,0.17117302613215238,0.6865361021620835,3 18 | astex_1of6,1.6337931343317191,0.25993048870561963,0.25993048870561963,3 19 | omegapdb_1w1q,1.2501765401412153,1.0672095160420256,0.6965538530935708,3 20 | omegacsd_EXOADN,1.254116506203738,0.6984079485392947,0.508901128053386,3 21 | omegacsd_PIDSIE,0.922838889224442,1.1819382244765235,1.7822741231389758,3 22 | omegacsd_SEMDET,0.8426735859091826,1.4011019263269566,1.4294451737469562,3 23 | omegapdb_1p1o,1.3940249512876106,1.5235428702973337,1.4867251165414903,3 24 | omegacsd_FURACM,1.6537881699834958,1.6240496376339615,1.581061621764299,3 25 | omegacsd_BUSNIM,2.4421534589311675,0.6800292404165618,0.6800292404165618,3 26 | omegacsd_LERKAU,1.2115585156351232,0.22793286509171237,0.2930053910221065,3 27 | omegacsd_YINDII,2.2449839089742585,0.7607134959244638,0.49621256656871376,3 28 | omegapdb_2iuz,1.1012959686772872,2.2918254173195916,0.2380739048324701,3 29 | omegacsd_BELWOE,0.6656739278936263,0.43732172798163815,0.23162246695599042,3 30 | omegacsd_FUNYAO,1.7868816786777566,0.12650118839629995,0.5423865325063331,3 31 | omegapdb_1h1p,0.936421873264346,0.8209673197815445,0.9681356342647518,3 32 | omegacsd_FOPMIG,2.247613626542407,0.9583161359050125,2.040820956186745,3 33 | omegacsd_GALMOV,0.97244071980822,0.4832065166583429,0.486391411509106,3 34 | omegacsd_GEBJOM,1.7818884509239201,0.13557225874275436,0.13557225874275436,3 35 | omegacsd_CBSTHP,1.5490287911116525,2.0581907070770638,0.44301013109598886,3 36 | omegapdb_1q91,1.1770296379340952,0.7139982431433146,0.7505196519420113,3 37 | omegacsd_DAHNIJ,1.2057442156560083,0.16670981699090287,0.16670981699090287,3 38 | omegacsd_BATXID,2.246932533459061,2.3149277361078484,1.029454654845955,3 39 | omegacsd_WESZOJ,1.484376566581611,0.3687693710625218,0.47587048236596957,3 40 | omegacsd_DUXYOK,0.7648854829216216,0.41459310926765186,0.2834474813864331,3 41 | omegacsd_CLPSAM,1.6834900181379375,1.713046658007857,2.0111256585463595,3 42 | omegacsd_PMTSZD,2.422173011751186,0.4446420722939716,0.7466415164485315,3 43 | omegacsd_CNINDO,0.6657495182947041,0.7504742548491384,0.7755130113349654,3 44 | astex_1q4g,0.9232019603433071,0.10741250292050056,0.42746496898450015,3 45 | omegapdb_1wvj,1.4429919538906335,0.5708777048878015,1.573324541430575,3 46 | omegacsd_PMCPRC10,1.0289025009534785,0.7185385788841996,0.417562773743874,3 47 | omegapdb_2f7p,1.1155576004025787,0.4050529445793925,0.2563790804748369,3 48 | omegapdb_2aj8,1.4397186332320215,1.3953158282210028,0.9427467439060119,3 49 | omegacsd_LETBAN,0.8690088686979925,0.2158139028892718,1.0360576126178573,3 50 | astex_1q1g,0.9611358818993392,0.4340500448738685,0.3299989847977315,3 51 | omegacsd_BSBTHP,2.141366778970672,0.3424583244631803,0.5946606613857603,3 52 | omegacsd_MAMNAQ,1.1784043728018982,1.0008907278411892,2.1030642122636527,3 53 | omegacsd_CMAPTX,1.0842800782938538,0.6220261482474878,0.8129491933912115,3 54 | omegacsd_HEJTAR,1.408342645126013,0.5799448811085886,0.3401013912119369,3 55 | omegacsd_PMAANO01,2.068357194139179,0.5569511464434228,0.8090863360969601,3 56 | omegacsd_DCLPET,0.5604931371987061,0.5406845708586538,0.29234031563523677,3 57 | omegapdb_1yc4,0.8155836288584142,2.0447986253676604,2.073546904040412,3 58 | omegacsd_PMPBTZ,1.3098450006133977,0.15723739742814632,0.32313322771409186,3 59 | omegacsd_JUBGES,1.1648086755394615,0.07460119038066511,0.4685748223504484,3 60 | omegapdb_1ur8,1.2932787479191798,0.4878996966514536,0.7579567842841829,3 61 | astex_1n1m,1.148356237124772,0.14805166121599964,0.4638371093862644,3 62 | omegacsd_CENNIS,1.8109531513775357,0.2279638743443799,1.934007623459851,3 63 | omegapdb_1c1u,0.9862763866072816,1.1326428834784907,1.6091207829513254,3 64 | omegapdb_1e2m,1.4271689994266843,1.0457849343141472,1.0457849343141472,3 65 | omegacsd_KAXXAI,1.8124163255622245,0.34787647661901666,1.867602577436722,3 66 | omegacsd_DANNEL,0.7202829787760548,0.22063922943349853,0.26514861576839716,3 67 | -------------------------------------------------------------------------------- /result/rmsd/two_bo_rmsd_ref.txt: -------------------------------------------------------------------------------- 1 | Target,Uniform,EI,LCB,Confab,N_rot 2 | omegapdb_2c4w,2.2776853684153022,7.414236590552546e-16,0.3237138781027291,0.27254519116954057,2 3 | astex_1ia1,1.8763928728752803,1.416835295914061,1.694484486363092,0.1150803054419324,2 4 | astex_1w2g,1.656860539295819,0.05861433729022548,0.23964046921769724,0.14800401528717871,2 5 | omegapdb_1n3z,0.7196729790093807,0.21887749327853928,1.928025180218141,0.07580052490531716,2 6 | astex_1p62,1.5064150039278077,0.03145089601853644,0.13792727237688507,0.21454649784595464,2 7 | astex_1of1,0.8928094828170121,0.013471837194276859,0.0097070823584044,0.037314132189621645,2 8 | astex_1hp0,0.5804793540368736,0.07393593052954384,1.015872867055787e-15,0.04722111180247971,2 9 | astex_1sg0,0.24804177757486096,0.01012443203108415,0.033153386400974455,0.06927049573056701,2 10 | omegapdb_1v97,1.4729088270623032,0.041290583838913236,0.007220630804993617,0.24548417591878874,2 11 | astex_1j3j,0.1092874651245834,0.37866784141494375,0.23189523517078123,0.2905516304163875,2 12 | astex_1m2z,0.7199867440220563,0.11429073492152851,0.05346233677103765,0.09063433170911932,2 13 | -------------------------------------------------------------------------------- /result/rmsd/two_confab_rmsd_ref.txt: -------------------------------------------------------------------------------- 1 | Target,Uniform,EI,LCB,N_rot 2 | astex_1uou,1.4320106730848707,0.2753798277024682,1.3117210332104345,2 3 | astex_1lrh,0.42373422411954886,1.0704091895477854,1.0704091895477854,2 4 | -------------------------------------------------------------------------------- /result/summary/five_200_iter_summary.txt: -------------------------------------------------------------------------------- 1 | Early_Stop,Target 2 | No,omegacsd_CAVNUI 3 | No,omegacsd_SFDMOX 4 | No,omegacsd_FEKYEZ 5 | No,omegacsd_LIKMEX 6 | No,omegacsd_PEBHAF 7 | No,omegacsd_VORJER 8 | No,astex_1gm8 9 | No,omegacsd_DOLJIX 10 | Yes,omegacsd_DIZWAK 11 | Yes,omegapdb_1iy7 12 | Yes,omegacsd_FURSEM01 13 | No,omegacsd_SEYPUH 14 | Yes,omegacsd_WEBCOV 15 | No,omegapdb_1d3h 16 | No,omegacsd_CIXFIY 17 | Yes,omegacsd_FEFPOV 18 | Yes,omegapdb_2iko 19 | No,omegacsd_LACCEX 20 | No,omegacsd_YICPIJ 21 | No,omegacsd_DEBBER 22 | No,omegacsd_GAVMIZ 23 | Yes,omegacsd_PXEZSD 24 | No,omegacsd_GEHKIN 25 | No,omegacsd_CETZOQ 26 | No,omegacsd_YILDOM 27 | Yes,omegacsd_VEYRAS 28 | No,omegacsd_FUMBOE 29 | No,omegacsd_DUZDAD 30 | No,omegapdb_1v2k 31 | No,omegacsd_NBPENC 32 | Yes,omegacsd_ABZNPS 33 | No,omegacsd_SINKUV 34 | No,omegapdb_1o37 35 | No,astex_1xm6 36 | Yes,omegacsd_FIBREN 37 | No,omegacsd_SPIRIL 38 | Yes,omegacsd_CMXPYO 39 | No,omegacsd_JUVPAR 40 | No,omegacsd_HEMLOA 41 | No,omegacsd_CIPXEE 42 | Yes,omegacsd_CABCUD 43 | Yes,omegacsd_WAVTIW 44 | Yes,omegacsd_BAFJEX10 45 | Yes,omegapdb_2byh 46 | No,omegacsd_GASPUL 47 | No,omegacsd_COKTAX 48 | No,omegapdb_2f71 49 | No,omegapdb_1xom 50 | No,omegacsd_BATROD 51 | No,omegacsd_KOJMEB 52 | No,omegacsd_KUBHEU 53 | No,omegacsd_BTHYDX 54 | No,omegacsd_WAMZAL 55 | No,astex_1nav 56 | Yes,omegapdb_1r6w 57 | No,omegacsd_DERZAB 58 | No,omegacsd_HEPYAC 59 | No,omegacsd_BUHNIB 60 | No,omegacsd_CIJVAS 61 | No,omegacsd_BHMPET 62 | No,omegacsd_ACPIXZ 63 | No,omegacsd_HEKZAY 64 | No,omegacsd_VURTOR 65 | No,omegacsd_CUWRIV 66 | No,omegapdb_1jsl 67 | No,omegacsd_HEVXEL 68 | No,omegapdb_1uf8 69 | Yes,omegapdb_2izl 70 | No,omegapdb_1sn5 71 | No,omegacsd_PKOJSI 72 | Yes,omegacsd_YOXDEU 73 | No,omegacsd_PIBSXM 74 | No,omegapdb_1uu9 75 | No,omegacsd_FUSZOI 76 | No,omegacsd_ANTZOB 77 | No,astex_1v4s 78 | No,omegapdb_1exa 79 | No,omegacsd_GIHWUP 80 | No,omegacsd_CBZHYX 81 | Yes,omegacsd_CEWFUF 82 | No,omegacsd_LACPAG 83 | Yes,omegapdb_1qnf 84 | No,omegacsd_DCTXAN 85 | No,omegapdb_1r34 86 | No,omegacsd_BEXVOP 87 | Yes,omegacsd_SOPSIZ 88 | No,omegacsd_DOTFEX 89 | No,omegapdb_3cbs 90 | Yes,omegacsd_FOLYIO 91 | No,omegacsd_ECBHMP 92 | No,omegacsd_HEPKUI 93 | Yes,astex_1t9b 94 | No,omegacsd_VOXHAR 95 | No,omegacsd_CLPNXA 96 | No,omegacsd_TPHPRO 97 | Yes,omegacsd_YAHFAO 98 | No,omegacsd_VIBWIM 99 | No,omegapdb_1w9u 100 | No,omegacsd_CAFGIZ 101 | No,omegacsd_BUDCUY 102 | Yes,omegapdb_1q72 103 | No,omegacsd_KICRIX 104 | No,omegacsd_DAXKAO 105 | No,omegacsd_FEYJEY 106 | No,omegapdb_1s63 107 | Yes,omegacsd_PACVUK 108 | No,omegacsd_GASXED 109 | Yes,omegacsd_YULZOU 110 | Yes,omegacsd_CUJSAB 111 | No,omegacsd_HEXFEV 112 | Yes,omegacsd_LINLAV 113 | No,omegacsd_GEJLAI 114 | No,omegacsd_SEMXEN 115 | No,omegacsd_YUYJEH 116 | No,omegapdb_1nqu 117 | Yes,omegacsd_PXMPEN 118 | No,omegacsd_MBZTZT10 119 | No,omegacsd_CPYPTZ 120 | No,omegacsd_DECZIU 121 | No,omegacsd_DOXANN 122 | Yes,omegacsd_VAYXOI 123 | -------------------------------------------------------------------------------- /result/summary/five_200_lowest_point.txt: -------------------------------------------------------------------------------- 1 | Target,Lowest,Best,N_rot 2 | omegacsd_CAVNUI,EI_bayes_200_123,Yes,5 3 | omegacsd_SFDMOX,EI_bayes_200_123,No,5 4 | omegacsd_FEKYEZ,LCB_bayes_200_456,No,5 5 | omegacsd_LIKMEX,LCB_bayes_200_234,No,5 6 | omegacsd_PEBHAF,LCB_bayes_200_123,No,5 7 | omegacsd_VORJER,LCB_bayes_200_234,Yes,5 8 | astex_1gm8,EI_bayes_200_123,No,5 9 | omegacsd_DOLJIX,EI_bayes_200_456,No,5 10 | omegacsd_DIZWAK,LCB_bayes_200_234,Yes,5 11 | omegapdb_1iy7,LCB_bayes_200_234,No,5 12 | omegacsd_FURSEM01,LCB_bayes_200_123,No,5 13 | omegacsd_SEYPUH,EI_bayes_200_345,No,5 14 | omegacsd_WEBCOV,EI_bayes_200_123,No,5 15 | omegapdb_1d3h,EI_bayes_200_234,Yes,5 16 | omegacsd_CIXFIY,EI_bayes_200_456,Yes,5 17 | omegacsd_FEFPOV,EI_bayes_200_456,No,5 18 | omegapdb_2iko,EI_bayes_200_456,Yes,5 19 | omegacsd_LACCEX,EI_bayes_200_345,No,5 20 | omegacsd_YICPIJ,LCB_bayes_200_345,No,5 21 | omegacsd_DEBBER,LCB_bayes_200_123,No,5 22 | omegacsd_GAVMIZ,EI_bayes_200_345,No,5 23 | omegacsd_PXEZSD,LCB_bayes_200_345,Yes,5 24 | omegacsd_GEHKIN,EI_bayes_200_234,No,5 25 | omegacsd_CETZOQ,EI_bayes_200_345,No,5 26 | omegacsd_YILDOM,EI_bayes_200_345,Yes,5 27 | omegacsd_VEYRAS,LCB_bayes_200_345,No,5 28 | omegacsd_FUMBOE,LCB_bayes_200_123,No,5 29 | omegacsd_DUZDAD,LCB_bayes_200_456,No,5 30 | omegapdb_1v2k,EI_bayes_200_123,No,5 31 | omegacsd_NBPENC,EI_bayes_200_456,No,5 32 | omegacsd_ABZNPS,EI_bayes_200_345,No,5 33 | omegacsd_SINKUV,EI_bayes_200_123,No,5 34 | omegapdb_1o37,EI_bayes_200_123,Yes,5 35 | astex_1xm6,LCB_bayes_200_234,No,5 36 | omegacsd_FIBREN,EI_bayes_200_345,No,5 37 | omegacsd_SPIRIL,EI_bayes_200_345,No,5 38 | omegacsd_CMXPYO,EI_bayes_200_345,Yes,5 39 | omegacsd_JUVPAR,LCB_bayes_200_456,Yes,5 40 | omegacsd_HEMLOA,LCB_bayes_200_456,Yes,5 41 | omegacsd_CIPXEE,EI_bayes_200_345,Yes,5 42 | omegacsd_CABCUD,LCB_bayes_200_123,No,5 43 | omegacsd_WAVTIW,EI_bayes_200_123,Yes,5 44 | omegacsd_BAFJEX10,LCB_bayes_200_234,No,5 45 | omegapdb_2byh,EI_bayes_200_123,Yes,5 46 | omegacsd_GASPUL,EI_bayes_200_123,No,5 47 | omegacsd_COKTAX,EI_bayes_200_456,No,5 48 | omegapdb_2f71,LCB_bayes_200_456,No,5 49 | omegapdb_1xom,EI_bayes_200_345,No,5 50 | omegacsd_BATROD,EI_bayes_200_345,No,5 51 | omegacsd_KOJMEB,LCB_bayes_200_345,No,5 52 | omegacsd_KUBHEU,EI_bayes_200_123,No,5 53 | omegacsd_BTHYDX,EI_bayes_200_123,No,5 54 | omegacsd_WAMZAL,LCB_bayes_200_456,No,5 55 | astex_1nav,EI_bayes_200_123,Yes,5 56 | omegapdb_1r6w,EI_bayes_200_123,No,5 57 | omegacsd_DERZAB,LCB_bayes_200_456,No,5 58 | omegacsd_HEPYAC,EI_bayes_200_123,No,5 59 | omegacsd_BUHNIB,EI_bayes_200_123,No,5 60 | omegacsd_CIJVAS,EI_bayes_200_123,Yes,5 61 | omegacsd_BHMPET,EI_bayes_200_456,No,5 62 | omegacsd_ACPIXZ,LCB_bayes_200_456,Yes,5 63 | omegacsd_HEKZAY,LCB_bayes_200_456,No,5 64 | omegacsd_VURTOR,EI_bayes_200_345,Yes,5 65 | omegacsd_CUWRIV,EI_bayes_200_234,Yes,5 66 | omegapdb_1jsl,LCB_bayes_200_234,No,5 67 | omegacsd_HEVXEL,EI_bayes_200_234,No,5 68 | omegapdb_1uf8,LCB_bayes_200_345,No,5 69 | omegapdb_2izl,LCB_bayes_200_234,No,5 70 | omegapdb_1sn5,LCB_bayes_200_123,Yes,5 71 | omegacsd_PKOJSI,LCB_bayes_200_456,No,5 72 | omegacsd_YOXDEU,LCB_bayes_200_345,No,5 73 | omegacsd_PIBSXM,LCB_bayes_200_123,No,5 74 | omegapdb_1uu9,EI_bayes_200_234,No,5 75 | omegacsd_FUSZOI,LCB_bayes_200_345,No,5 76 | omegacsd_ANTZOB,EI_bayes_200_345,No,5 77 | astex_1v4s,EI_bayes_200_234,No,5 78 | omegapdb_1exa,EI_bayes_200_234,Yes,5 79 | omegacsd_GIHWUP,LCB_bayes_200_123,Yes,5 80 | omegacsd_CBZHYX,EI_bayes_200_234,No,5 81 | omegacsd_CEWFUF,EI_bayes_200_345,Yes,5 82 | omegacsd_LACPAG,LCB_bayes_200_234,No,5 83 | omegapdb_1qnf,LCB_bayes_200_234,No,5 84 | omegacsd_DCTXAN,EI_bayes_200_234,Yes,5 85 | omegapdb_1r34,LCB_bayes_200_345,No,5 86 | omegacsd_BEXVOP,LCB_bayes_200_234,No,5 87 | omegacsd_SOPSIZ,EI_bayes_200_123,Yes,5 88 | omegacsd_DOTFEX,EI_bayes_200_123,Yes,5 89 | omegapdb_3cbs,EI_bayes_200_123,Yes,5 90 | omegacsd_FOLYIO,EI_bayes_200_345,No,5 91 | omegacsd_ECBHMP,EI_bayes_200_456,No,5 92 | omegacsd_HEPKUI,EI_bayes_200_123,Yes,5 93 | astex_1t9b,EI_bayes_200_456,No,5 94 | omegacsd_VOXHAR,LCB_bayes_200_123,No,5 95 | omegacsd_CLPNXA,EI_bayes_200_456,No,5 96 | omegacsd_TPHPRO,EI_bayes_200_123,No,5 97 | omegacsd_YAHFAO,EI_bayes_200_123,No,5 98 | omegacsd_VIBWIM,EI_bayes_200_345,Yes,5 99 | omegapdb_1w9u,EI_bayes_200_345,No,5 100 | omegacsd_CAFGIZ,EI_bayes_200_456,No,5 101 | omegacsd_BUDCUY,LCB_bayes_200_123,Yes,5 102 | omegapdb_1q72,EI_bayes_200_123,No,5 103 | omegacsd_KICRIX,LCB_bayes_200_123,No,5 104 | omegacsd_DAXKAO,EI_bayes_200_345,No,5 105 | omegacsd_FEYJEY,LCB_bayes_200_234,No,5 106 | omegapdb_1s63,EI_bayes_200_345,No,5 107 | omegacsd_PACVUK,EI_bayes_200_123,No,5 108 | omegacsd_GASXED,LCB_bayes_200_123,Yes,5 109 | omegacsd_YULZOU,LCB_bayes_200_123,Yes,5 110 | omegacsd_CUJSAB,LCB_bayes_200_123,No,5 111 | omegacsd_HEXFEV,LCB_bayes_200_456,No,5 112 | omegacsd_LINLAV,LCB_bayes_200_345,No,5 113 | omegacsd_GEJLAI,EI_bayes_200_123,No,5 114 | omegacsd_SEMXEN,EI_bayes_200_345,No,5 115 | omegacsd_YUYJEH,EI_bayes_200_345,No,5 116 | omegapdb_1nqu,LCB_bayes_200_456,No,5 117 | omegacsd_PXMPEN,LCB_bayes_200_456,No,5 118 | omegacsd_MBZTZT10,EI_bayes_200_234,No,5 119 | omegacsd_CPYPTZ,LCB_bayes_200_345,Yes,5 120 | omegacsd_DECZIU,LCB_bayes_200_456,Yes,5 121 | omegacsd_DOXANN,EI_bayes_200_123,No,5 122 | omegacsd_VAYXOI,EI_bayes_200_345,No,5 123 | -------------------------------------------------------------------------------- /result/summary/five_iter_summary.txt: -------------------------------------------------------------------------------- 1 | Early_Stop,Target 2 | No,omegacsd_CAVNUI 3 | No,omegacsd_SFDMOX 4 | No,omegacsd_FEKYEZ 5 | Yes,omegacsd_LIKMEX 6 | No,omegacsd_PEBHAF 7 | No,omegacsd_VORJER 8 | No,astex_1gm8 9 | No,omegacsd_DOLJIX 10 | Yes,omegacsd_DIZWAK 11 | No,omegapdb_1iy7 12 | No,omegacsd_FURSEM01 13 | No,omegacsd_SEYPUH 14 | No,omegacsd_WEBCOV 15 | No,omegapdb_1d3h 16 | No,omegacsd_CIXFIY 17 | No,omegacsd_FEFPOV 18 | No,omegapdb_2iko 19 | No,omegacsd_LACCEX 20 | Yes,omegacsd_YICPIJ 21 | Yes,omegacsd_DEBBER 22 | No,omegacsd_GAVMIZ 23 | No,omegacsd_PXEZSD 24 | No,omegacsd_GEHKIN 25 | Yes,omegacsd_CETZOQ 26 | No,omegacsd_YILDOM 27 | Yes,omegacsd_VEYRAS 28 | No,omegacsd_FUMBOE 29 | No,omegacsd_DUZDAD 30 | Yes,omegapdb_1v2k 31 | Yes,omegacsd_NBPENC 32 | No,omegacsd_ABZNPS 33 | No,omegacsd_SINKUV 34 | No,omegapdb_1o37 35 | No,astex_1xm6 36 | No,omegacsd_FIBREN 37 | No,omegacsd_SPIRIL 38 | No,omegacsd_CMXPYO 39 | No,omegacsd_JUVPAR 40 | No,omegacsd_HEMLOA 41 | No,omegacsd_CIPXEE 42 | No,omegacsd_CABCUD 43 | Yes,omegacsd_WAVTIW 44 | No,omegacsd_BAFJEX10 45 | No,omegapdb_2byh 46 | No,omegacsd_GASPUL 47 | Yes,omegacsd_COKTAX 48 | No,omegapdb_2f71 49 | No,omegapdb_1xom 50 | No,omegacsd_BATROD 51 | No,omegacsd_KOJMEB 52 | No,omegacsd_KUBHEU 53 | Yes,omegacsd_BTHYDX 54 | Yes,omegacsd_WAMZAL 55 | No,astex_1nav 56 | No,omegapdb_1r6w 57 | No,omegacsd_DERZAB 58 | No,omegacsd_HEPYAC 59 | No,omegacsd_BUHNIB 60 | No,omegacsd_CIJVAS 61 | Yes,omegacsd_BHMPET 62 | Yes,omegacsd_ACPIXZ 63 | No,omegacsd_HEKZAY 64 | Yes,omegacsd_VURTOR 65 | No,omegacsd_CUWRIV 66 | No,omegapdb_1jsl 67 | No,omegacsd_HEVXEL 68 | Yes,omegapdb_1uf8 69 | No,omegapdb_2izl 70 | No,omegapdb_1sn5 71 | No,omegacsd_PKOJSI 72 | No,omegacsd_YOXDEU 73 | No,omegacsd_PIBSXM 74 | No,omegapdb_1uu9 75 | No,omegacsd_FUSZOI 76 | No,omegacsd_ANTZOB 77 | No,astex_1v4s 78 | No,omegapdb_1exa 79 | No,omegacsd_GIHWUP 80 | Yes,omegacsd_CBZHYX 81 | No,omegacsd_CEWFUF 82 | Yes,omegacsd_LACPAG 83 | No,omegapdb_1qnf 84 | No,omegacsd_DCTXAN 85 | No,omegapdb_1r34 86 | No,omegacsd_BEXVOP 87 | No,omegacsd_SOPSIZ 88 | No,omegacsd_DOTFEX 89 | No,omegapdb_3cbs 90 | Yes,omegacsd_FOLYIO 91 | No,omegacsd_ECBHMP 92 | No,omegacsd_HEPKUI 93 | No,astex_1t9b 94 | No,omegacsd_VOXHAR 95 | Yes,omegacsd_CLPNXA 96 | No,omegacsd_TPHPRO 97 | Yes,omegacsd_YAHFAO 98 | Yes,omegacsd_VIBWIM 99 | Yes,omegapdb_1w9u 100 | No,omegacsd_CAFGIZ 101 | No,omegacsd_BUDCUY 102 | No,omegapdb_1q72 103 | Yes,omegacsd_KICRIX 104 | No,omegacsd_DAXKAO 105 | No,omegacsd_FEYJEY 106 | No,omegapdb_1s63 107 | No,omegacsd_PACVUK 108 | No,omegacsd_GASXED 109 | No,omegacsd_YULZOU 110 | No,omegacsd_CUJSAB 111 | Yes,omegacsd_HEXFEV 112 | No,omegacsd_LINLAV 113 | No,omegacsd_GEJLAI 114 | No,omegacsd_SEMXEN 115 | Yes,omegacsd_YUYJEH 116 | No,omegapdb_1nqu 117 | No,omegacsd_PXMPEN 118 | No,omegacsd_MBZTZT10 119 | No,omegacsd_CPYPTZ 120 | No,omegacsd_DECZIU 121 | No,omegacsd_DOXANN 122 | No,omegacsd_VAYXOI 123 | -------------------------------------------------------------------------------- /result/summary/five_lowest_point.txt: -------------------------------------------------------------------------------- 1 | Target,Lowest,Best,N_rot 2 | omegacsd_CAVNUI,EI_bayes_345,Yes,5 3 | omegacsd_SFDMOX,EI_bayes_321,No,5 4 | omegacsd_FEKYEZ,LCB_bayes_234,No,5 5 | omegacsd_LIKMEX,EI_bayes_321,No,5 6 | omegacsd_PEBHAF,EI_bayes_456,No,5 7 | omegacsd_VORJER,EI_bayes_234,Yes,5 8 | astex_1gm8,LCB_bayes_345,No,5 9 | omegacsd_DOLJIX,LCB_bayes_123,No,5 10 | omegacsd_DIZWAK,LCB_bayes_123,Yes,5 11 | omegapdb_1iy7,uniform_321,No,5 12 | omegacsd_FURSEM01,EI_bayes_456,No,5 13 | omegacsd_SEYPUH,LCB_bayes_321,No,5 14 | omegacsd_WEBCOV,LCB_bayes_345,No,5 15 | omegapdb_1d3h,LCB_bayes_234,Yes,5 16 | omegacsd_CIXFIY,LCB_bayes_456,Yes,5 17 | omegacsd_FEFPOV,LCB_bayes_234,Yes,5 18 | omegapdb_2iko,LCB_bayes_123,Yes,5 19 | omegacsd_LACCEX,EI_bayes_321,No,5 20 | omegacsd_YICPIJ,LCB_bayes_123,No,5 21 | omegacsd_DEBBER,EI_bayes_345,No,5 22 | omegacsd_GAVMIZ,EI_bayes_234,Yes,5 23 | omegacsd_PXEZSD,EI_bayes_321,Yes,5 24 | omegacsd_GEHKIN,EI_bayes_234,No,5 25 | omegacsd_CETZOQ,EI_bayes_123,No,5 26 | omegacsd_YILDOM,EI_bayes_321,No,5 27 | omegacsd_VEYRAS,EI_bayes_123,No,5 28 | omegacsd_FUMBOE,EI_bayes_321,No,5 29 | omegacsd_DUZDAD,EI_bayes_456,Yes,5 30 | omegapdb_1v2k,LCB_bayes_123,No,5 31 | omegacsd_NBPENC,EI_bayes_345,Yes,5 32 | omegacsd_ABZNPS,EI_bayes_234,Yes,5 33 | omegacsd_SINKUV,LCB_bayes_456,No,5 34 | omegapdb_1o37,LCB_bayes_234,Yes,5 35 | astex_1xm6,EI_bayes_123,No,5 36 | omegacsd_FIBREN,LCB_bayes_345,No,5 37 | omegacsd_SPIRIL,EI_bayes_345,No,5 38 | omegacsd_CMXPYO,EI_bayes_456,Yes,5 39 | omegacsd_JUVPAR,LCB_bayes_234,No,5 40 | omegacsd_HEMLOA,LCB_bayes_234,No,5 41 | omegacsd_CIPXEE,EI_bayes_123,Yes,5 42 | omegacsd_CABCUD,EI_bayes_345,No,5 43 | omegacsd_WAVTIW,LCB_bayes_321,Yes,5 44 | omegacsd_BAFJEX10,EI_bayes_456,No,5 45 | omegapdb_2byh,LCB_bayes_321,No,5 46 | omegacsd_GASPUL,LCB_bayes_456,No,5 47 | omegacsd_COKTAX,uniform_345,No,5 48 | omegapdb_2f71,EI_bayes_456,No,5 49 | omegapdb_1xom,LCB_bayes_345,No,5 50 | omegacsd_BATROD,LCB_bayes_234,No,5 51 | omegacsd_KOJMEB,LCB_bayes_234,No,5 52 | omegacsd_KUBHEU,EI_bayes_456,No,5 53 | omegacsd_BTHYDX,LCB_bayes_321,No,5 54 | omegacsd_WAMZAL,EI_bayes_321,No,5 55 | astex_1nav,EI_bayes_321,Yes,5 56 | omegapdb_1r6w,EI_bayes_123,No,5 57 | omegacsd_DERZAB,LCB_bayes_123,No,5 58 | omegacsd_HEPYAC,LCB_bayes_234,No,5 59 | omegacsd_BUHNIB,EI_bayes_234,No,5 60 | omegacsd_CIJVAS,EI_bayes_456,Yes,5 61 | omegacsd_BHMPET,EI_bayes_345,No,5 62 | omegacsd_ACPIXZ,EI_bayes_234,Yes,5 63 | omegacsd_HEKZAY,EI_bayes_123,No,5 64 | omegacsd_VURTOR,LCB_bayes_123,Yes,5 65 | omegacsd_CUWRIV,EI_bayes_234,No,5 66 | omegapdb_1jsl,EI_bayes_345,No,5 67 | omegacsd_HEVXEL,EI_bayes_321,No,5 68 | omegapdb_1uf8,LCB_bayes_234,No,5 69 | omegapdb_2izl,EI_bayes_456,Yes,5 70 | omegapdb_1sn5,LCB_bayes_234,Yes,5 71 | omegacsd_PKOJSI,EI_bayes_321,No,5 72 | omegacsd_YOXDEU,EI_bayes_456,No,5 73 | omegacsd_PIBSXM,LCB_bayes_234,No,5 74 | omegapdb_1uu9,EI_bayes_321,No,5 75 | omegacsd_FUSZOI,EI_bayes_123,No,5 76 | omegacsd_ANTZOB,LCB_bayes_234,No,5 77 | astex_1v4s,LCB_bayes_234,No,5 78 | omegapdb_1exa,EI_bayes_234,Yes,5 79 | omegacsd_GIHWUP,LCB_bayes_345,Yes,5 80 | omegacsd_CBZHYX,LCB_bayes_234,No,5 81 | omegacsd_CEWFUF,LCB_bayes_345,No,5 82 | omegacsd_LACPAG,EI_bayes_321,No,5 83 | omegapdb_1qnf,EI_bayes_234,No,5 84 | omegacsd_DCTXAN,EI_bayes_456,No,5 85 | omegapdb_1r34,EI_bayes_345,No,5 86 | omegacsd_BEXVOP,LCB_bayes_456,No,5 87 | omegacsd_SOPSIZ,EI_bayes_321,Yes,5 88 | omegacsd_DOTFEX,LCB_bayes_234,Yes,5 89 | omegapdb_3cbs,LCB_bayes_123,No,5 90 | omegacsd_FOLYIO,LCB_bayes_234,No,5 91 | omegacsd_ECBHMP,LCB_bayes_321,No,5 92 | omegacsd_HEPKUI,EI_bayes_456,No,5 93 | astex_1t9b,LCB_bayes_321,No,5 94 | omegacsd_VOXHAR,LCB_bayes_456,No,5 95 | omegacsd_CLPNXA,LCB_bayes_345,No,5 96 | omegacsd_TPHPRO,LCB_bayes_456,No,5 97 | omegacsd_YAHFAO,EI_bayes_456,No,5 98 | omegacsd_VIBWIM,EI_bayes_345,No,5 99 | omegapdb_1w9u,EI_bayes_234,No,5 100 | omegacsd_CAFGIZ,EI_bayes_321,No,5 101 | omegacsd_BUDCUY,EI_bayes_456,No,5 102 | omegapdb_1q72,LCB_bayes_234,No,5 103 | omegacsd_KICRIX,EI_bayes_321,No,5 104 | omegacsd_DAXKAO,LCB_bayes_234,No,5 105 | omegacsd_FEYJEY,EI_bayes_123,No,5 106 | omegapdb_1s63,LCB_bayes_123,No,5 107 | omegacsd_PACVUK,EI_bayes_456,No,5 108 | omegacsd_GASXED,EI_bayes_321,Yes,5 109 | omegacsd_YULZOU,EI_bayes_234,Yes,5 110 | omegacsd_CUJSAB,EI_bayes_321,No,5 111 | omegacsd_HEXFEV,EI_bayes_345,No,5 112 | omegacsd_LINLAV,EI_bayes_321,No,5 113 | omegacsd_GEJLAI,LCB_bayes_345,No,5 114 | omegacsd_SEMXEN,LCB_bayes_123,Yes,5 115 | omegacsd_YUYJEH,LCB_bayes_456,Yes,5 116 | omegapdb_1nqu,LCB_bayes_234,No,5 117 | omegacsd_PXMPEN,EI_bayes_345,No,5 118 | omegacsd_MBZTZT10,EI_bayes_321,No,5 119 | omegacsd_CPYPTZ,LCB_bayes_321,No,5 120 | omegacsd_DECZIU,EI_bayes_456,No,5 121 | omegacsd_DOXANN,EI_bayes_321,No,5 122 | omegacsd_VAYXOI,LCB_bayes_345,No,5 123 | -------------------------------------------------------------------------------- /result/summary/five_lowest_point_include_200_iterations.txt: -------------------------------------------------------------------------------- 1 | Target,Lowest,Best,N_rot 2 | omegacsd_CAVNUI,EI_bayes_345,Yes,5 3 | omegacsd_SFDMOX,EI_bayes_321,No,5 4 | omegacsd_FEKYEZ,LCB_bayes_200_456,No,5 5 | omegacsd_LIKMEX,LCB_bayes_200_234,No,5 6 | omegacsd_PEBHAF,LCB_bayes_200_123,No,5 7 | omegacsd_VORJER,LCB_bayes_200_234,Yes,5 8 | astex_1gm8,LCB_bayes_345,No,5 9 | omegacsd_DOLJIX,LCB_bayes_123,No,5 10 | omegacsd_DIZWAK,LCB_bayes_200_234,Yes,5 11 | omegapdb_1iy7,uniform_321,No,5 12 | omegacsd_FURSEM01,EI_bayes_456,No,5 13 | omegacsd_SEYPUH,EI_bayes_200_345,No,5 14 | omegacsd_WEBCOV,EI_bayes_200_123,No,5 15 | omegapdb_1d3h,EI_bayes_200_234,Yes,5 16 | omegacsd_CIXFIY,LCB_bayes_456,Yes,5 17 | omegacsd_FEFPOV,LCB_bayes_234,Yes,5 18 | omegapdb_2iko,EI_bayes_200_456,Yes,5 19 | omegacsd_LACCEX,EI_bayes_321,No,5 20 | omegacsd_YICPIJ,LCB_bayes_200_345,No,5 21 | omegacsd_DEBBER,LCB_bayes_200_123,No,5 22 | omegacsd_GAVMIZ,EI_bayes_234,Yes,5 23 | omegacsd_PXEZSD,LCB_bayes_200_345,Yes,5 24 | omegacsd_GEHKIN,EI_bayes_200_234,No,5 25 | omegacsd_CETZOQ,EI_bayes_123,No,5 26 | omegacsd_YILDOM,EI_bayes_200_345,Yes,5 27 | omegacsd_VEYRAS,LCB_bayes_200_345,No,5 28 | omegacsd_FUMBOE,EI_bayes_321,No,5 29 | omegacsd_DUZDAD,EI_bayes_456,Yes,5 30 | omegapdb_1v2k,LCB_bayes_123,No,5 31 | omegacsd_NBPENC,EI_bayes_345,Yes,5 32 | omegacsd_ABZNPS,EI_bayes_234,Yes,5 33 | omegacsd_SINKUV,LCB_bayes_456,No,5 34 | omegapdb_1o37,EI_bayes_200_123,Yes,5 35 | astex_1xm6,LCB_bayes_200_234,No,5 36 | omegacsd_FIBREN,LCB_bayes_345,No,5 37 | omegacsd_SPIRIL,EI_bayes_345,No,5 38 | omegacsd_CMXPYO,EI_bayes_456,Yes,5 39 | omegacsd_JUVPAR,LCB_bayes_200_456,Yes,5 40 | omegacsd_HEMLOA,LCB_bayes_200_456,Yes,5 41 | omegacsd_CIPXEE,EI_bayes_123,Yes,5 42 | omegacsd_CABCUD,LCB_bayes_200_123,No,5 43 | omegacsd_WAVTIW,LCB_bayes_321,Yes,5 44 | omegacsd_BAFJEX10,LCB_bayes_200_234,No,5 45 | omegapdb_2byh,EI_bayes_200_123,Yes,5 46 | omegacsd_GASPUL,LCB_bayes_456,No,5 47 | omegacsd_COKTAX,EI_bayes_200_456,No,5 48 | omegapdb_2f71,LCB_bayes_200_456,No,5 49 | omegapdb_1xom,EI_bayes_200_345,No,5 50 | omegacsd_BATROD,EI_bayes_200_345,No,5 51 | omegacsd_KOJMEB,LCB_bayes_200_345,No,5 52 | omegacsd_KUBHEU,EI_bayes_200_123,No,5 53 | omegacsd_BTHYDX,EI_bayes_200_123,No,5 54 | omegacsd_WAMZAL,LCB_bayes_200_456,No,5 55 | astex_1nav,EI_bayes_321,Yes,5 56 | omegapdb_1r6w,EI_bayes_200_123,No,5 57 | omegacsd_DERZAB,LCB_bayes_200_456,No,5 58 | omegacsd_HEPYAC,EI_bayes_200_123,No,5 59 | omegacsd_BUHNIB,EI_bayes_200_123,No,5 60 | omegacsd_CIJVAS,EI_bayes_200_123,Yes,5 61 | omegacsd_BHMPET,EI_bayes_345,No,5 62 | omegacsd_ACPIXZ,EI_bayes_234,Yes,5 63 | omegacsd_HEKZAY,LCB_bayes_200_456,No,5 64 | omegacsd_VURTOR,LCB_bayes_123,Yes,5 65 | omegacsd_CUWRIV,EI_bayes_200_234,Yes,5 66 | omegapdb_1jsl,LCB_bayes_200_234,No,5 67 | omegacsd_HEVXEL,EI_bayes_200_234,No,5 68 | omegapdb_1uf8,LCB_bayes_200_345,No,5 69 | omegapdb_2izl,EI_bayes_456,Yes,5 70 | omegapdb_1sn5,LCB_bayes_200_123,Yes,5 71 | omegacsd_PKOJSI,LCB_bayes_200_456,No,5 72 | omegacsd_YOXDEU,EI_bayes_456,No,5 73 | omegacsd_PIBSXM,LCB_bayes_200_123,No,5 74 | omegapdb_1uu9,EI_bayes_321,No,5 75 | omegacsd_FUSZOI,EI_bayes_123,No,5 76 | omegacsd_ANTZOB,LCB_bayes_234,No,5 77 | astex_1v4s,EI_bayes_200_234,No,5 78 | omegapdb_1exa,EI_bayes_234,Yes,5 79 | omegacsd_GIHWUP,LCB_bayes_345,Yes,5 80 | omegacsd_CBZHYX,EI_bayes_200_234,No,5 81 | omegacsd_CEWFUF,EI_bayes_200_345,Yes,5 82 | omegacsd_LACPAG,EI_bayes_321,No,5 83 | omegapdb_1qnf,EI_bayes_234,No,5 84 | omegacsd_DCTXAN,EI_bayes_200_234,Yes,5 85 | omegapdb_1r34,LCB_bayes_200_345,No,5 86 | omegacsd_BEXVOP,LCB_bayes_456,No,5 87 | omegacsd_SOPSIZ,EI_bayes_200_123,Yes,5 88 | omegacsd_DOTFEX,EI_bayes_200_123,Yes,5 89 | omegapdb_3cbs,EI_bayes_200_123,Yes,5 90 | omegacsd_FOLYIO,EI_bayes_200_345,No,5 91 | omegacsd_ECBHMP,LCB_bayes_321,No,5 92 | omegacsd_HEPKUI,EI_bayes_200_123,Yes,5 93 | astex_1t9b,EI_bayes_200_456,No,5 94 | omegacsd_VOXHAR,LCB_bayes_200_123,No,5 95 | omegacsd_CLPNXA,LCB_bayes_345,No,5 96 | omegacsd_TPHPRO,LCB_bayes_456,No,5 97 | omegacsd_YAHFAO,EI_bayes_200_123,No,5 98 | omegacsd_VIBWIM,EI_bayes_200_345,Yes,5 99 | omegapdb_1w9u,EI_bayes_200_345,No,5 100 | omegacsd_CAFGIZ,EI_bayes_321,No,5 101 | omegacsd_BUDCUY,LCB_bayes_200_123,Yes,5 102 | omegapdb_1q72,EI_bayes_200_123,No,5 103 | omegacsd_KICRIX,LCB_bayes_200_123,No,5 104 | omegacsd_DAXKAO,EI_bayes_200_345,No,5 105 | omegacsd_FEYJEY,LCB_bayes_200_234,No,5 106 | omegapdb_1s63,EI_bayes_200_345,No,5 107 | omegacsd_PACVUK,EI_bayes_200_123,No,5 108 | omegacsd_GASXED,EI_bayes_321,Yes,5 109 | omegacsd_YULZOU,LCB_bayes_200_123,Yes,5 110 | omegacsd_CUJSAB,EI_bayes_321,No,5 111 | omegacsd_HEXFEV,LCB_bayes_200_456,No,5 112 | omegacsd_LINLAV,EI_bayes_321,No,5 113 | omegacsd_GEJLAI,EI_bayes_200_123,No,5 114 | omegacsd_SEMXEN,LCB_bayes_123,Yes,5 115 | omegacsd_YUYJEH,LCB_bayes_456,Yes,5 116 | omegapdb_1nqu,LCB_bayes_200_456,No,5 117 | omegacsd_PXMPEN,LCB_bayes_200_456,No,5 118 | omegacsd_MBZTZT10,EI_bayes_200_234,No,5 119 | omegacsd_CPYPTZ,LCB_bayes_200_345,Yes,5 120 | omegacsd_DECZIU,LCB_bayes_200_456,Yes,5 121 | omegacsd_DOXANN,EI_bayes_321,No,5 122 | omegacsd_VAYXOI,EI_bayes_200_345,No,5 123 | -------------------------------------------------------------------------------- /result/summary/four_iter_summary.txt: -------------------------------------------------------------------------------- 1 | Early_Stop,Target 2 | No,omegacsd_VIBNID 3 | Yes,omegacsd_DENBUT 4 | No,omegacsd_BZAPUC20 5 | No,omegacsd_VAMCUH 6 | No,omegacsd_AMOCMS10 7 | No,omegacsd_SORCOR 8 | No,omegacsd_KECDUR 9 | No,omegacsd_VUSKID 10 | No,omegacsd_DIAVER 11 | No,omegapdb_1m5b 12 | No,omegacsd_HBFRAN 13 | No,omegacsd_GIFZAW 14 | No,omegapdb_1xn0 15 | No,omegacsd_DIWWUB 16 | No,omegacsd_YEYVED 17 | Yes,omegacsd_PIKDIW 18 | No,omegacsd_SIHDES 19 | No,omegacsd_FIXNUV 20 | No,omegacsd_CDBMPI10 21 | No,omegacsd_HEPGAK 22 | Yes,omegacsd_SIHVUA 23 | No,omegapdb_1hyo 24 | No,omegacsd_FPAMCA 25 | No,omegacsd_KABJOM 26 | Yes,omegacsd_WIKJOP 27 | No,omegacsd_NFCSEY 28 | No,omegacsd_QQQHDG10 29 | No,omegapdb_1k2u 30 | Yes,omegacsd_MATSTA10 31 | Yes,omegapdb_1ofd 32 | No,omegacsd_LIKGIV 33 | Yes,omegapdb_1y6q 34 | Yes,omegacsd_MTBPNP 35 | No,omegacsd_MLDPHE10 36 | No,omegacsd_BESCEH 37 | No,astex_1n46 38 | No,omegacsd_DIWPUU 39 | No,omegacsd_YAYDEH 40 | No,omegacsd_HEMXIG 41 | Yes,omegacsd_FOJZUZ 42 | No,omegapdb_1o3m 43 | No,omegacsd_VOWXEK 44 | No,omegacsd_KOKBIV 45 | No,omegacsd_TAZXAT 46 | No,omegacsd_WELGAV 47 | No,omegacsd_FEMMAL 48 | Yes,omegacsd_GINKUJ 49 | No,omegacsd_DABGUI 50 | Yes,omegacsd_YOPRAW 51 | No,omegacsd_CIBPEI 52 | No,omegacsd_CELXOG 53 | Yes,omegacsd_BAJZOB10 54 | No,omegacsd_FUPFIF 55 | No,omegacsd_COYPIP 56 | No,omegapdb_1ik4 57 | Yes,omegapdb_1qy5 58 | No,omegacsd_GIKJOZ 59 | No,astex_1tt1 60 | No,omegacsd_CBMHZP 61 | No,omegacsd_BAFYOW 62 | No,omegacsd_WASTEP 63 | Yes,omegacsd_BUTDID 64 | No,astex_1owe 65 | No,omegacsd_HEMWUR 66 | No,omegapdb_2hd6 67 | No,omegacsd_CUNTIO 68 | Yes,omegacsd_GIHKAJ 69 | No,omegacsd_HAVJET 70 | No,astex_1ig3 71 | No,omegacsd_FEVZUB 72 | Yes,omegacsd_VUGDEG 73 | No,omegacsd_FOBZIF 74 | No,omegapdb_2bts 75 | Yes,astex_1tow 76 | No,omegacsd_LAXWEM 77 | Yes,omegacsd_CAGXEN 78 | No,omegacsd_COFHIO10 79 | No,omegacsd_SOPNAM 80 | No,omegacsd_CEKNOV 81 | No,omegacsd_YAGWOS 82 | No,astex_1oq5 83 | No,omegacsd_JUDWEK 84 | No,omegapdb_1m2x 85 | No,omegacsd_DUHSUU 86 | Yes,omegacsd_KEBVES 87 | No,omegacsd_PBYXCH 88 | Yes,omegacsd_ABHYTZ 89 | No,omegacsd_PBBSHD 90 | No,omegacsd_TECSUP 91 | No,omegacsd_SEFLIY 92 | No,omegacsd_FAJVAN 93 | Yes,omegapdb_2g8n 94 | No,omegapdb_1m5f 95 | No,astex_1ke5 96 | Yes,omegapdb_1gz8 97 | Yes,omegacsd_TAPBZO 98 | No,omegacsd_DOPXIP 99 | No,omegacsd_CALLEG 100 | No,omegacsd_DOHREX 101 | No,omegacsd_SAVYET 102 | No,omegacsd_KAVNOK 103 | No,omegapdb_1gjd 104 | No,omegapdb_1h2k 105 | No,omegacsd_PTHPAL 106 | No,omegacsd_BEHHOL10 107 | No,omegacsd_DUPKII 108 | No,omegacsd_FIVPUV 109 | Yes,omegapdb_1yc1 110 | No,omegacsd_KUHNUW 111 | No,omegapdb_1o2q 112 | No,omegacsd_SLFNMF02 113 | No,omegacsd_DADDUH 114 | No,omegacsd_VEXROF 115 | No,omegacsd_CPPHAM 116 | No,omegapdb_1r4p 117 | No,omegapdb_2hb1 118 | No,omegacsd_CUHNEY10 119 | No,omegacsd_BZAPCX10 120 | No,omegacsd_YAZHUC 121 | No,omegapdb_1pck 122 | Yes,omegacsd_FOLMEY 123 | No,omegacsd_LABLOP 124 | No,astex_1oyt 125 | Yes,omegapdb_1uf7 126 | Yes,omegacsd_CELDEC 127 | No,astex_1l2s 128 | Yes,omegacsd_DENDAC 129 | Yes,omegacsd_CODYUP10 130 | Yes,astex_1tz8 131 | No,omegacsd_DUMTAG 132 | No,omegacsd_FAVYEG 133 | No,omegacsd_HECHEC 134 | No,omegacsd_SADXIE 135 | Yes,astex_1opk 136 | Yes,omegacsd_EHMPYX10 137 | Yes,omegapdb_1g6c 138 | No,omegacsd_LADTOZ 139 | No,omegacsd_PCPTZA 140 | No,omegacsd_FIWLUS 141 | No,omegacsd_ANTZOA 142 | No,omegapdb_1j3f 143 | No,omegacsd_WESFOP 144 | No,omegacsd_CPQZOL 145 | Yes,omegacsd_YUKKUK 146 | Yes,omegacsd_DIGSIV 147 | Yes,omegapdb_2cbs 148 | No,omegacsd_AURMIN 149 | No,omegacsd_SOWCOW 150 | No,omegacsd_VOXNOL 151 | No,omegapdb_2btr 152 | Yes,omegacsd_DAWRAU 153 | No,omegacsd_JUBJOF 154 | Yes,omegacsd_EITDZL 155 | Yes,omegacsd_DIZREJ 156 | No,omegacsd_CMXPMB 157 | No,omegacsd_FOMDUG 158 | Yes,omegapdb_1s8j 159 | No,omegacsd_FEWBAK 160 | Yes,omegacsd_LETBUH 161 | No,omegapdb_1gja 162 | Yes,omegacsd_CMPEPI 163 | No,omegacsd_JUHHEZ 164 | Yes,omegapdb_1o3l 165 | No,omegapdb_1nnk 166 | Yes,omegacsd_VOPDIN 167 | No,omegacsd_BIBHID 168 | Yes,omegacsd_GEJJUA 169 | No,omegacsd_YOSMOI 170 | No,omegapdb_1sa4 171 | No,omegacsd_HASCOT 172 | No,omegacsd_ABVPRO 173 | No,omegacsd_HEVJAT 174 | No,omegapdb_1oks 175 | No,omegacsd_PMPAIN 176 | Yes,omegapdb_1rf6 177 | No,omegacsd_KACKII 178 | -------------------------------------------------------------------------------- /result/summary/four_lowest_point.txt: -------------------------------------------------------------------------------- 1 | Target,Lowest,Best,N_rot 2 | omegacsd_VIBNID,EI_bayes_1234,No,4 3 | omegacsd_DENBUT,LCB_bayes_321,Yes,4 4 | omegacsd_BZAPUC20,EI_bayes_4567,No,4 5 | omegacsd_VAMCUH,EI_bayes_4567,Yes,4 6 | omegacsd_AMOCMS10,EI_bayes_3456,No,4 7 | omegacsd_SORCOR,LCB_bayes_4567,No,4 8 | omegacsd_KECDUR,EI_bayes_2345,Yes,4 9 | omegacsd_VUSKID,EI_bayes_2345,No,4 10 | omegacsd_DIAVER,EI_bayes_1234,No,4 11 | omegapdb_1m5b,LCB_bayes_321,No,4 12 | omegacsd_HBFRAN,EI_bayes_3456,Yes,4 13 | omegacsd_GIFZAW,LCB_bayes_3456,No,4 14 | omegapdb_1xn0,EI_bayes_3456,No,4 15 | omegacsd_DIWWUB,LCB_bayes_1234,No,4 16 | omegacsd_YEYVED,LCB_bayes_2345,No,4 17 | omegacsd_PIKDIW,EI_bayes_2345,No,4 18 | omegacsd_SIHDES,EI_bayes_321,Yes,4 19 | omegacsd_FIXNUV,EI_bayes_3456,Yes,4 20 | omegacsd_CDBMPI10,LCB_bayes_3456,Yes,4 21 | omegacsd_HEPGAK,LCB_bayes_3456,No,4 22 | omegacsd_SIHVUA,EI_bayes_1234,No,4 23 | omegapdb_1hyo,EI_bayes_321,No,4 24 | omegacsd_FPAMCA,EI_bayes_2345,No,4 25 | omegacsd_KABJOM,EI_bayes_3456,Yes,4 26 | omegacsd_WIKJOP,EI_bayes_321,No,4 27 | omegacsd_NFCSEY,LCB_bayes_1234,No,4 28 | omegacsd_QQQHDG10,LCB_bayes_321,Yes,4 29 | omegapdb_1k2u,EI_bayes_1234,Yes,4 30 | omegacsd_MATSTA10,EI_bayes_2345,Yes,4 31 | omegapdb_1ofd,EI_bayes_321,No,4 32 | omegacsd_LIKGIV,LCB_bayes_3456,Yes,4 33 | omegapdb_1y6q,EI_bayes_1234,No,4 34 | omegacsd_MTBPNP,EI_bayes_321,Yes,4 35 | omegacsd_MLDPHE10,LCB_bayes_2345,Yes,4 36 | omegacsd_BESCEH,EI_bayes_3456,Yes,4 37 | astex_1n46,EI_bayes_1234,No,4 38 | omegacsd_DIWPUU,EI_bayes_321,Yes,4 39 | omegacsd_YAYDEH,LCB_bayes_4567,Yes,4 40 | omegacsd_HEMXIG,EI_bayes_3456,No,4 41 | omegacsd_FOJZUZ,EI_bayes_321,No,4 42 | omegapdb_1o3m,LCB_bayes_321,Yes,4 43 | omegacsd_VOWXEK,EI_bayes_4567,No,4 44 | omegacsd_KOKBIV,LCB_bayes_321,No,4 45 | omegacsd_TAZXAT,EI_bayes_1234,Yes,4 46 | omegacsd_WELGAV,EI_bayes_4567,Yes,4 47 | omegacsd_FEMMAL,EI_bayes_321,No,4 48 | omegacsd_GINKUJ,LCB_bayes_4567,Yes,4 49 | omegacsd_DABGUI,LCB_bayes_4567,No,4 50 | omegacsd_YOPRAW,EI_bayes_3456,Yes,4 51 | omegacsd_CIBPEI,EI_bayes_2345,Yes,4 52 | omegacsd_CELXOG,LCB_bayes_1234,Yes,4 53 | omegacsd_BAJZOB10,EI_bayes_321,No,4 54 | omegacsd_FUPFIF,LCB_bayes_3456,Yes,4 55 | omegacsd_COYPIP,EI_bayes_1234,Yes,4 56 | omegapdb_1ik4,LCB_bayes_3456,No,4 57 | omegapdb_1qy5,EI_bayes_1234,No,4 58 | omegacsd_GIKJOZ,EI_bayes_2345,Yes,4 59 | astex_1tt1,EI_bayes_4567,Yes,4 60 | omegacsd_CBMHZP,LCB_bayes_1234,Yes,4 61 | omegacsd_BAFYOW,EI_bayes_4567,Yes,4 62 | omegacsd_WASTEP,LCB_bayes_3456,No,4 63 | omegacsd_BUTDID,EI_bayes_3456,Yes,4 64 | astex_1owe,LCB_bayes_321,Yes,4 65 | omegacsd_HEMWUR,LCB_bayes_4567,Yes,4 66 | omegapdb_2hd6,LCB_bayes_3456,No,4 67 | omegacsd_CUNTIO,LCB_bayes_4567,No,4 68 | omegacsd_GIHKAJ,LCB_bayes_4567,Yes,4 69 | omegacsd_HAVJET,EI_bayes_3456,Yes,4 70 | astex_1ig3,LCB_bayes_321,No,4 71 | omegacsd_FEVZUB,EI_bayes_321,No,4 72 | omegacsd_VUGDEG,EI_bayes_1234,Yes,4 73 | omegacsd_FOBZIF,EI_bayes_3456,No,4 74 | omegapdb_2bts,EI_bayes_1234,Yes,4 75 | astex_1tow,LCB_bayes_4567,No,4 76 | omegacsd_LAXWEM,EI_bayes_321,No,4 77 | omegacsd_CAGXEN,LCB_bayes_1234,Yes,4 78 | omegacsd_COFHIO10,LCB_bayes_2345,No,4 79 | omegacsd_SOPNAM,LCB_bayes_321,Yes,4 80 | omegacsd_CEKNOV,LCB_bayes_3456,Yes,4 81 | omegacsd_YAGWOS,LCB_bayes_4567,No,4 82 | astex_1oq5,EI_bayes_4567,Yes,4 83 | omegacsd_JUDWEK,LCB_bayes_4567,Yes,4 84 | omegapdb_1m2x,LCB_bayes_4567,No,4 85 | omegacsd_DUHSUU,EI_bayes_3456,Yes,4 86 | omegacsd_KEBVES,EI_bayes_2345,No,4 87 | omegacsd_PBYXCH,LCB_bayes_4567,Yes,4 88 | omegacsd_ABHYTZ,EI_bayes_1234,Yes,4 89 | omegacsd_PBBSHD,LCB_bayes_4567,Yes,4 90 | omegacsd_TECSUP,LCB_bayes_2345,No,4 91 | omegacsd_SEFLIY,LCB_bayes_2345,No,4 92 | omegacsd_FAJVAN,LCB_bayes_2345,No,4 93 | omegapdb_2g8n,EI_bayes_1234,No,4 94 | omegapdb_1m5f,EI_bayes_2345,No,4 95 | astex_1ke5,LCB_bayes_4567,No,4 96 | omegapdb_1gz8,LCB_bayes_1234,No,4 97 | omegacsd_TAPBZO,EI_bayes_3456,Yes,4 98 | omegacsd_DOPXIP,LCB_bayes_4567,No,4 99 | omegacsd_CALLEG,EI_bayes_321,No,4 100 | omegacsd_DOHREX,uniform_4567,No,4 101 | omegacsd_SAVYET,EI_bayes_1234,No,4 102 | omegacsd_KAVNOK,EI_bayes_2345,No,4 103 | omegapdb_1gjd,LCB_bayes_3456,Yes,4 104 | omegapdb_1h2k,LCB_bayes_4567,No,4 105 | omegacsd_PTHPAL,EI_bayes_4567,No,4 106 | omegacsd_BEHHOL10,EI_bayes_1234,No,4 107 | omegacsd_DUPKII,LCB_bayes_1234,Yes,4 108 | omegacsd_FIVPUV,LCB_bayes_3456,No,4 109 | omegapdb_1yc1,EI_bayes_3456,Yes,4 110 | omegacsd_KUHNUW,EI_bayes_1234,No,4 111 | omegapdb_1o2q,EI_bayes_2345,No,4 112 | omegacsd_SLFNMF02,LCB_bayes_2345,No,4 113 | omegacsd_DADDUH,LCB_bayes_1234,No,4 114 | omegacsd_VEXROF,LCB_bayes_321,No,4 115 | omegacsd_CPPHAM,LCB_bayes_321,Yes,4 116 | omegapdb_1r4p,LCB_bayes_3456,No,4 117 | omegapdb_2hb1,LCB_bayes_1234,No,4 118 | omegacsd_CUHNEY10,EI_bayes_1234,Yes,4 119 | omegacsd_BZAPCX10,LCB_bayes_3456,No,4 120 | omegacsd_YAZHUC,EI_bayes_1234,No,4 121 | omegapdb_1pck,LCB_bayes_321,No,4 122 | omegacsd_FOLMEY,EI_bayes_3456,No,4 123 | omegacsd_LABLOP,EI_bayes_4567,No,4 124 | astex_1oyt,LCB_bayes_1234,Yes,4 125 | omegapdb_1uf7,LCB_bayes_2345,No,4 126 | omegacsd_CELDEC,EI_bayes_321,Yes,4 127 | astex_1l2s,LCB_bayes_321,No,4 128 | omegacsd_DENDAC,EI_bayes_4567,No,4 129 | omegacsd_CODYUP10,LCB_bayes_3456,No,4 130 | astex_1tz8,LCB_bayes_4567,No,4 131 | omegacsd_DUMTAG,LCB_bayes_4567,Yes,4 132 | omegacsd_FAVYEG,EI_bayes_321,No,4 133 | omegacsd_HECHEC,EI_bayes_2345,Yes,4 134 | omegacsd_SADXIE,EI_bayes_3456,No,4 135 | astex_1opk,LCB_bayes_3456,No,4 136 | omegacsd_EHMPYX10,EI_bayes_321,Yes,4 137 | omegapdb_1g6c,EI_bayes_321,No,4 138 | omegacsd_LADTOZ,EI_bayes_321,No,4 139 | omegacsd_PCPTZA,EI_bayes_2345,Yes,4 140 | omegacsd_FIWLUS,LCB_bayes_4567,Yes,4 141 | omegacsd_ANTZOA,LCB_bayes_3456,No,4 142 | omegapdb_1j3f,EI_bayes_4567,Yes,4 143 | omegacsd_WESFOP,LCB_bayes_1234,No,4 144 | omegacsd_CPQZOL,LCB_bayes_4567,Yes,4 145 | omegacsd_YUKKUK,EI_bayes_2345,Yes,4 146 | omegacsd_DIGSIV,EI_bayes_4567,No,4 147 | omegapdb_2cbs,LCB_bayes_3456,Yes,4 148 | omegacsd_AURMIN,EI_bayes_4567,Yes,4 149 | omegacsd_SOWCOW,LCB_bayes_2345,No,4 150 | omegacsd_VOXNOL,EI_bayes_2345,Yes,4 151 | omegapdb_2btr,LCB_bayes_1234,Yes,4 152 | omegacsd_DAWRAU,LCB_bayes_3456,No,4 153 | omegacsd_JUBJOF,LCB_bayes_2345,No,4 154 | omegacsd_EITDZL,EI_bayes_321,Yes,4 155 | omegacsd_DIZREJ,LCB_bayes_321,Yes,4 156 | omegacsd_CMXPMB,LCB_bayes_321,Yes,4 157 | omegacsd_FOMDUG,EI_bayes_4567,Yes,4 158 | omegapdb_1s8j,LCB_bayes_321,Yes,4 159 | omegacsd_FEWBAK,EI_bayes_1234,Yes,4 160 | omegacsd_LETBUH,EI_bayes_4567,Yes,4 161 | omegapdb_1gja,LCB_bayes_1234,No,4 162 | omegacsd_CMPEPI,EI_bayes_2345,No,4 163 | omegacsd_JUHHEZ,EI_bayes_3456,Yes,4 164 | omegapdb_1o3l,LCB_bayes_1234,Yes,4 165 | omegapdb_1nnk,LCB_bayes_4567,Yes,4 166 | omegacsd_VOPDIN,EI_bayes_2345,No,4 167 | omegacsd_BIBHID,LCB_bayes_1234,No,4 168 | omegacsd_GEJJUA,EI_bayes_4567,No,4 169 | omegacsd_YOSMOI,LCB_bayes_4567,Yes,4 170 | omegapdb_1sa4,LCB_bayes_1234,No,4 171 | omegacsd_HASCOT,LCB_bayes_2345,Yes,4 172 | omegacsd_ABVPRO,EI_bayes_4567,Yes,4 173 | omegacsd_HEVJAT,EI_bayes_321,Yes,4 174 | omegapdb_1oks,EI_bayes_3456,No,4 175 | omegacsd_PMPAIN,EI_bayes_1234,No,4 176 | omegapdb_1rf6,LCB_bayes_3456,No,4 177 | omegacsd_KACKII,EI_bayes_321,No,4 178 | -------------------------------------------------------------------------------- /result/summary/one_iter_summary.txt: -------------------------------------------------------------------------------- 1 | Early_Stop,Target 2 | No,astex_1hq2 3 | No,astex_1p2y 4 | No,omegapdb_1xge 5 | No,astex_1xoz 6 | No,omegapdb_1yc5 7 | No,astex_1hnn 8 | -------------------------------------------------------------------------------- /result/summary/one_lowest_point.txt: -------------------------------------------------------------------------------- 1 | Target,Lowest,Best,N_rot 2 | astex_1hq2,LCB_bayes_345,Yes,1 3 | astex_1p2y,LCB_bayes_345,Yes,1 4 | omegapdb_1xge,EI_bayes_234,Yes,1 5 | astex_1xoz,LCB_bayes_234,Yes,1 6 | omegapdb_1yc5,EI_bayes_234,Yes,1 7 | astex_1hnn,LCB_bayes_123,Yes,1 8 | -------------------------------------------------------------------------------- /result/summary/six_iter_summary.txt: -------------------------------------------------------------------------------- 1 | Early_Stop,Target 2 | Yes,omegacsd_SILTUC 3 | No,omegacsd_COKBOT 4 | Yes,omegacsd_TAPSOS 5 | No,omegapdb_1v2n 6 | Yes,omegacsd_DAFVUB 7 | No,omegacsd_JOTDAX 8 | Yes,omegapdb_1h1s 9 | No,omegacsd_YULXIM 10 | No,omegacsd_COYTOZ 11 | No,astex_2bsm 12 | No,astex_1yqy 13 | Yes,omegacsd_BENPRL 14 | No,omegacsd_BUYZIE 15 | No,omegacsd_MVERIQ 16 | Yes,omegacsd_SISYIC 17 | No,omegacsd_ABSBPP 18 | No,omegapdb_2j47 19 | No,astex_1s3v 20 | Yes,omegacsd_CMANPQ 21 | No,omegacsd_AZLNPR 22 | No,omegacsd_DEBBOB 23 | Yes,omegacsd_FLPNTX10 24 | No,omegacsd_HEHVOF 25 | No,omegacsd_KIXLOS 26 | Yes,omegapdb_2gss 27 | No,omegacsd_SIHDIW 28 | No,omegacsd_CATXIE 29 | No,omegacsd_COCHOL 30 | No,omegapdb_1g4s 31 | No,omegacsd_PMANAQ 32 | No,omegacsd_FAWREA 33 | No,omegapdb_1is0 34 | Yes,omegacsd_PMEPEN 35 | No,omegacsd_TEDBUZ 36 | No,omegacsd_KEJGEL 37 | Yes,astex_1v48 38 | No,omegacsd_YAZBAC 39 | No,omegacsd_GIHTUM 40 | No,omegacsd_DAFTOT 41 | Yes,omegacsd_FOYLIO 42 | No,omegacsd_KOTGIJ 43 | No,omegacsd_DISHOC 44 | No,omegacsd_FANPUF 45 | Yes,omegacsd_SURREC 46 | No,omegacsd_COZFOM 47 | No,omegacsd_SAGWOM 48 | No,omegacsd_BIBSEK 49 | No,omegacsd_YABKOB 50 | No,omegacsd_KUFPIK 51 | No,omegacsd_LANXED 52 | No,omegacsd_CARNID 53 | Yes,omegapdb_2j34 54 | No,astex_1u1c 55 | No,omegacsd_KOFLOG 56 | No,omegacsd_FHFPBY 57 | No,omegacsd_PNPAUR 58 | No,omegacsd_TANNOL 59 | No,astex_1meh 60 | No,omegacsd_FUHLID 61 | Yes,omegacsd_CFBPBI 62 | Yes,omegacsd_ACENHT 63 | No,omegapdb_2f34 64 | Yes,omegacsd_FAHXIV 65 | Yes,omegacsd_PEPHEX 66 | No,omegacsd_SUKPET 67 | No,omegacsd_KOFLIA 68 | No,omegapdb_1uf5 69 | No,omegacsd_KOFMIB 70 | No,omegacsd_PINSAG 71 | No,omegacsd_NADZIB 72 | No,omegacsd_HATKES 73 | No,omegapdb_1f06 74 | No,omegacsd_FOGWAZ 75 | No,omegacsd_CIDSIR 76 | No,omegacsd_SIHGIZ 77 | No,astex_1ywr 78 | Yes,omegacsd_HAVLUL 79 | Yes,omegacsd_FBPAZD 80 | Yes,astex_1mzc 81 | No,astex_1sj0 82 | No,omegapdb_2byi 83 | Yes,omegacsd_PMBSAN10 84 | No,omegapdb_1gs5 85 | No,omegacsd_VORDAH 86 | No,omegacsd_PEXJEH 87 | No,omegapdb_2ewb 88 | No,omegacsd_HALOPE 89 | No,omegacsd_MICONZ 90 | Yes,omegacsd_HALDOL 91 | No,omegapdb_1yvx 92 | Yes,omegacsd_AOPCHY 93 | No,omegapdb_1o2y 94 | No,omegacsd_CIJFEG 95 | No,omegacsd_COTXUE 96 | No,omegacsd_FABSOQ10 97 | Yes,omegacsd_FUJRUX 98 | Yes,omegacsd_FANRER 99 | No,omegacsd_FAXPUP 100 | No,omegacsd_SAGMUI 101 | No,omegapdb_2cji 102 | No,omegacsd_YOPWOP 103 | Yes,omegapdb_6prc 104 | No,omegapdb_1f8b 105 | No,omegacsd_HALSES 106 | Yes,omegacsd_BEKDIE 107 | Yes,omegacsd_LEDWAS 108 | No,omegacsd_EPCMPO 109 | No,omegacsd_SAWZUL 110 | No,omegapdb_1oiu 111 | No,omegacsd_ACTHBZ 112 | No,omegapdb_1uy8 113 | No,omegapdb_1xon 114 | -------------------------------------------------------------------------------- /result/summary/six_lowest_point.txt: -------------------------------------------------------------------------------- 1 | Target,Lowest,Best,N_rot 2 | omegacsd_SILTUC,EI_bayes_234,No,6 3 | omegacsd_COKBOT,EI_bayes_234,No,6 4 | omegacsd_TAPSOS,EI_bayes_234,Yes,6 5 | omegapdb_1v2n,LCB_bayes_234,No,6 6 | omegacsd_DAFVUB,LCB_bayes_123,No,6 7 | omegacsd_JOTDAX,EI_bayes_345,Yes,6 8 | omegapdb_1h1s,EI_bayes_321,No,6 9 | omegacsd_YULXIM,EI_bayes_321,No,6 10 | omegacsd_COYTOZ,EI_bayes_321,No,6 11 | astex_2bsm,LCB_bayes_345,Yes,6 12 | astex_1yqy,EI_bayes_456,No,6 13 | omegacsd_BENPRL,EI_bayes_456,No,6 14 | omegacsd_BUYZIE,LCB_bayes_456,No,6 15 | omegacsd_MVERIQ,LCB_bayes_456,Yes,6 16 | omegacsd_SISYIC,EI_bayes_234,Yes,6 17 | omegacsd_ABSBPP,EI_bayes_456,Yes,6 18 | omegapdb_2j47,LCB_bayes_123,No,6 19 | astex_1s3v,LCB_bayes_321,No,6 20 | omegacsd_CMANPQ,EI_bayes_234,No,6 21 | omegacsd_AZLNPR,EI_bayes_234,No,6 22 | omegacsd_DEBBOB,EI_bayes_456,No,6 23 | omegacsd_FLPNTX10,LCB_bayes_345,No,6 24 | omegacsd_HEHVOF,LCB_bayes_123,No,6 25 | omegacsd_KIXLOS,LCB_bayes_123,No,6 26 | omegapdb_2gss,EI_bayes_345,No,6 27 | omegacsd_SIHDIW,EI_bayes_234,No,6 28 | omegacsd_CATXIE,LCB_bayes_234,No,6 29 | omegacsd_COCHOL,EI_bayes_456,No,6 30 | omegapdb_1g4s,EI_bayes_345,No,6 31 | omegacsd_PMANAQ,LCB_bayes_321,Yes,6 32 | omegacsd_FAWREA,LCB_bayes_234,No,6 33 | omegapdb_1is0,LCB_bayes_234,Yes,6 34 | omegacsd_PMEPEN,LCB_bayes_345,No,6 35 | omegacsd_TEDBUZ,EI_bayes_456,No,6 36 | omegacsd_KEJGEL,LCB_bayes_456,Yes,6 37 | astex_1v48,EI_bayes_321,No,6 38 | omegacsd_YAZBAC,LCB_bayes_123,No,6 39 | omegacsd_GIHTUM,LCB_bayes_456,No,6 40 | omegacsd_DAFTOT,EI_bayes_456,No,6 41 | omegacsd_FOYLIO,EI_bayes_345,No,6 42 | omegacsd_KOTGIJ,EI_bayes_234,No,6 43 | omegacsd_DISHOC,EI_bayes_234,No,6 44 | omegacsd_FANPUF,LCB_bayes_345,No,6 45 | omegacsd_SURREC,EI_bayes_456,No,6 46 | omegacsd_COZFOM,LCB_bayes_345,Yes,6 47 | omegacsd_SAGWOM,LCB_bayes_321,Yes,6 48 | omegacsd_BIBSEK,EI_bayes_234,No,6 49 | omegacsd_YABKOB,LCB_bayes_345,No,6 50 | omegacsd_KUFPIK,EI_bayes_234,No,6 51 | omegacsd_LANXED,uniform_123,No,6 52 | omegacsd_CARNID,LCB_bayes_456,No,6 53 | omegapdb_2j34,LCB_bayes_123,No,6 54 | astex_1u1c,LCB_bayes_345,No,6 55 | omegacsd_KOFLOG,EI_bayes_234,Yes,6 56 | omegacsd_FHFPBY,LCB_bayes_321,No,6 57 | omegacsd_PNPAUR,LCB_bayes_123,No,6 58 | omegacsd_TANNOL,EI_bayes_456,No,6 59 | astex_1meh,EI_bayes_456,No,6 60 | omegacsd_FUHLID,EI_bayes_123,Yes,6 61 | omegacsd_CFBPBI,EI_bayes_234,No,6 62 | omegacsd_ACENHT,EI_bayes_456,No,6 63 | omegapdb_2f34,LCB_bayes_234,No,6 64 | omegacsd_FAHXIV,EI_bayes_456,No,6 65 | omegacsd_PEPHEX,EI_bayes_123,No,6 66 | omegacsd_SUKPET,EI_bayes_321,Yes,6 67 | omegacsd_KOFLIA,LCB_bayes_456,Yes,6 68 | omegapdb_1uf5,EI_bayes_321,No,6 69 | omegacsd_KOFMIB,EI_bayes_345,Yes,6 70 | omegacsd_PINSAG,EI_bayes_321,No,6 71 | omegacsd_NADZIB,LCB_bayes_234,No,6 72 | omegacsd_HATKES,LCB_bayes_123,Yes,6 73 | omegapdb_1f06,EI_bayes_321,No,6 74 | omegacsd_FOGWAZ,EI_bayes_234,No,6 75 | omegacsd_CIDSIR,LCB_bayes_345,Yes,6 76 | omegacsd_SIHGIZ,EI_bayes_456,No,6 77 | astex_1ywr,EI_bayes_123,No,6 78 | omegacsd_HAVLUL,EI_bayes_123,No,6 79 | omegacsd_FBPAZD,EI_bayes_345,Yes,6 80 | astex_1mzc,LCB_bayes_456,No,6 81 | astex_1sj0,LCB_bayes_321,No,6 82 | omegapdb_2byi,EI_bayes_234,No,6 83 | omegacsd_PMBSAN10,LCB_bayes_123,No,6 84 | omegapdb_1gs5,LCB_bayes_321,No,6 85 | omegacsd_VORDAH,LCB_bayes_345,No,6 86 | omegacsd_PEXJEH,EI_bayes_123,No,6 87 | omegapdb_2ewb,EI_bayes_234,No,6 88 | omegacsd_HALOPE,EI_bayes_345,No,6 89 | omegacsd_MICONZ,EI_bayes_456,Yes,6 90 | omegacsd_HALDOL,LCB_bayes_321,No,6 91 | omegapdb_1yvx,EI_bayes_234,No,6 92 | omegacsd_AOPCHY,LCB_bayes_321,No,6 93 | omegapdb_1o2y,EI_bayes_321,No,6 94 | omegacsd_CIJFEG,EI_bayes_456,No,6 95 | omegacsd_COTXUE,EI_bayes_234,No,6 96 | omegacsd_FABSOQ10,EI_bayes_345,No,6 97 | omegacsd_FUJRUX,LCB_bayes_456,No,6 98 | omegacsd_FANRER,LCB_bayes_345,No,6 99 | omegacsd_FAXPUP,LCB_bayes_345,No,6 100 | omegacsd_SAGMUI,EI_bayes_345,No,6 101 | omegapdb_2cji,EI_bayes_234,No,6 102 | omegacsd_YOPWOP,EI_bayes_123,No,6 103 | omegapdb_6prc,EI_bayes_123,No,6 104 | omegapdb_1f8b,LCB_bayes_123,No,6 105 | omegacsd_HALSES,LCB_bayes_234,No,6 106 | omegacsd_BEKDIE,EI_bayes_234,No,6 107 | omegacsd_LEDWAS,EI_bayes_234,No,6 108 | omegacsd_EPCMPO,LCB_bayes_345,No,6 109 | omegacsd_SAWZUL,LCB_bayes_345,No,6 110 | omegapdb_1oiu,LCB_bayes_234,No,6 111 | omegacsd_ACTHBZ,EI_bayes_123,No,6 112 | omegapdb_1uy8,LCB_bayes_345,No,6 113 | omegapdb_1xon,LCB_bayes_345,No,6 114 | -------------------------------------------------------------------------------- /result/summary/three_iter_summary.txt: -------------------------------------------------------------------------------- 1 | Early_Stop,Target 2 | No,omegacsd_HEKROE 3 | No,omegapdb_1pa9 4 | No,omegacsd_CLPTBU 5 | No,omegacsd_BEWLIY10 6 | No,omegacsd_LAWJEY 7 | No,omegacsd_YITLES 8 | No,omegacsd_YESPIV 9 | No,omegacsd_JUKZUK 10 | No,omegacsd_BEWLOE10 11 | No,omegapdb_1toj 12 | No,omegapdb_1m5d 13 | Yes,astex_1jd0 14 | No,omegacsd_BAXOZO 15 | No,omegacsd_KIHWAZ 16 | No,omegacsd_DAKGEB 17 | No,omegapdb_1bto 18 | No,omegacsd_KEMHOZ 19 | Yes,omegacsd_PAPPHI 20 | Yes,omegacsd_PEXFED 21 | Yes,omegapdb_1uwc 22 | No,omegacsd_SIFJIA 23 | No,omegacsd_CUSLUX 24 | No,omegacsd_BAFREF 25 | No,omegapdb_2brc 26 | No,astex_1n2v 27 | No,omegacsd_AMPDAM 28 | No,omegacsd_VENRUB 29 | No,omegacsd_CLPHAC 30 | No,omegapdb_1k2t 31 | No,omegapdb_1utt 32 | No,omegacsd_FUHHAR 33 | No,omegacsd_GATPOG 34 | No,omegacsd_FOWPOW 35 | No,omegacsd_TEKBIU 36 | No,omegapdb_2ggd 37 | No,astex_1of6 38 | No,omegapdb_1w1q 39 | No,omegacsd_EXOADN 40 | No,omegacsd_BETFAH 41 | No,omegacsd_PIDSIE 42 | No,omegacsd_HAVRUR 43 | Yes,omegapdb_1d3g 44 | No,omegacsd_SEMDET 45 | No,omegapdb_1p1o 46 | No,omegacsd_HADLAZ 47 | No,omegacsd_FURACM 48 | No,omegacsd_BUSNIM 49 | No,omegacsd_HALJOT 50 | No,omegacsd_LERKAU 51 | Yes,omegacsd_YINDII 52 | No,omegacsd_SAVXOC 53 | No,omegacsd_PNBPIP 54 | No,omegapdb_2iuz 55 | No,omegacsd_CIBPOS 56 | No,omegacsd_BELWOE 57 | No,omegacsd_FUNYAO 58 | No,omegapdb_1h1p 59 | No,omegacsd_DUDPAT 60 | No,omegacsd_FOPMIG 61 | No,omegapdb_2bgd 62 | Yes,omegacsd_GALMOV 63 | No,omegacsd_GEBJOM 64 | No,omegacsd_CBSTHP 65 | Yes,omegacsd_KAVLIC 66 | No,omegapdb_1q91 67 | No,omegacsd_DAHNIJ 68 | Yes,astex_1n2j 69 | No,omegacsd_BATXID 70 | No,omegacsd_LEKMET 71 | No,omegacsd_JOXFIL 72 | No,omegapdb_1n2b 73 | Yes,omegacsd_WESZOJ 74 | No,omegacsd_COYVIV 75 | No,omegacsd_CYCLIZ10 76 | No,omegacsd_FIJJUD 77 | Yes,omegacsd_DUXYOK 78 | No,omegacsd_DEBFAR 79 | No,omegacsd_CLPSAM 80 | No,omegacsd_PMTSZD 81 | No,omegacsd_CNINDO 82 | No,omegacsd_FEYKUP 83 | No,astex_1q4g 84 | Yes,omegacsd_YAHBOY 85 | No,omegapdb_1wvj 86 | No,omegacsd_VADTAV 87 | No,omegacsd_EMZPPO 88 | No,omegacsd_FACCER10 89 | No,omegapdb_1gj6 90 | Yes,omegapdb_2aw1 91 | No,omegacsd_ANOPPS 92 | Yes,omegacsd_MINTSA 93 | No,omegacsd_PMCPRC10 94 | Yes,omegacsd_CPIPLA 95 | No,omegacsd_SLFNMB04 96 | No,omegacsd_FUDVUV 97 | No,omegapdb_2f7p 98 | No,omegacsd_TAJSEC 99 | No,omegacsd_FAHTUD 100 | No,omegacsd_TAPZEP 101 | No,omegapdb_1xap 102 | No,omegapdb_2aj8 103 | No,omegacsd_LETBAN 104 | No,omegapdb_1xqc 105 | No,omegacsd_FUCFIS 106 | No,omegacsd_COVXIU 107 | Yes,astex_1q1g 108 | No,omegacsd_DUDNUL 109 | No,omegacsd_BSBTHP 110 | No,omegacsd_MAMNAQ 111 | No,omegacsd_CMAPTX 112 | No,omegacsd_HEJTAR 113 | Yes,omegacsd_FABWUA10 114 | No,omegacsd_ABIMAZ 115 | No,omegacsd_PMAANO01 116 | No,astex_1r9o 117 | No,omegacsd_VOXMOK 118 | Yes,omegapdb_1syh 119 | No,omegacsd_DCLPET 120 | No,omegapdb_1yc4 121 | No,omegacsd_PMPBTZ 122 | No,omegacsd_JUBGES 123 | No,omegapdb_1ur8 124 | No,astex_1n1m 125 | No,omegacsd_CENNIS 126 | Yes,omegacsd_CEVTUS 127 | No,omegapdb_1c1u 128 | No,omegacsd_KIHWED 129 | No,omegacsd_WEVTIA 130 | Yes,omegacsd_JUDLUP 131 | No,omegacsd_FUNXUH 132 | No,omegacsd_BUNFUL 133 | No,omegacsd_MRMPYR 134 | Yes,omegacsd_GEKWAU 135 | Yes,omegapdb_2evc 136 | No,omegacsd_FECPUY 137 | No,omegacsd_WIDDIW 138 | No,omegacsd_BBSPRT10 139 | No,omegacsd_HEXYIS 140 | No,omegapdb_1e2m 141 | No,omegacsd_KAXXAI 142 | Yes,omegapdb_2flb 143 | No,omegacsd_DANNEL 144 | No,omegacsd_CANPUC 145 | Yes,omegacsd_CMSMOC 146 | -------------------------------------------------------------------------------- /result/summary/three_lowest_point.txt: -------------------------------------------------------------------------------- 1 | Target,Lowest,Best,N_rot 2 | omegacsd_HEKROE,EI_bayes_321,Yes,3 3 | omegapdb_1pa9,EI_bayes_345,Yes,3 4 | omegacsd_CLPTBU,LCB_bayes_123,Yes,3 5 | omegacsd_BEWLIY10,EI_bayes_123,Yes,3 6 | omegacsd_LAWJEY,LCB_bayes_456,No,3 7 | omegacsd_YITLES,LCB_bayes_321,Yes,3 8 | omegacsd_YESPIV,EI_bayes_345,Yes,3 9 | omegacsd_JUKZUK,LCB_bayes_345,No,3 10 | omegacsd_BEWLOE10,LCB_bayes_123,No,3 11 | omegapdb_1toj,EI_bayes_234,No,3 12 | omegapdb_1m5d,EI_bayes_123,No,3 13 | astex_1jd0,LCB_bayes_321,Yes,3 14 | omegacsd_BAXOZO,EI_bayes_321,Yes,3 15 | omegacsd_KIHWAZ,LCB_bayes_345,Yes,3 16 | omegacsd_DAKGEB,EI_bayes_345,Yes,3 17 | omegapdb_1bto,LCB_bayes_321,No,3 18 | omegacsd_KEMHOZ,LCB_bayes_123,No,3 19 | omegacsd_PAPPHI,LCB_bayes_345,Yes,3 20 | omegacsd_PEXFED,EI_bayes_234,No,3 21 | omegapdb_1uwc,EI_bayes_234,Yes,3 22 | omegacsd_SIFJIA,LCB_bayes_123,No,3 23 | omegacsd_CUSLUX,EI_bayes_456,No,3 24 | omegacsd_BAFREF,LCB_bayes_456,Yes,3 25 | omegapdb_2brc,EI_bayes_321,Yes,3 26 | astex_1n2v,LCB_bayes_321,No,3 27 | omegacsd_AMPDAM,EI_bayes_123,No,3 28 | omegacsd_VENRUB,EI_bayes_345,No,3 29 | omegacsd_CLPHAC,EI_bayes_123,No,3 30 | omegapdb_1k2t,LCB_bayes_123,Yes,3 31 | omegapdb_1utt,LCB_bayes_321,Yes,3 32 | omegacsd_FUHHAR,LCB_bayes_234,Yes,3 33 | omegacsd_GATPOG,LCB_bayes_345,No,3 34 | omegacsd_FOWPOW,EI_bayes_345,Yes,3 35 | omegacsd_TEKBIU,EI_bayes_123,No,3 36 | omegapdb_2ggd,EI_bayes_345,Yes,3 37 | astex_1of6,EI_bayes_234,No,3 38 | omegapdb_1w1q,EI_bayes_345,No,3 39 | omegacsd_EXOADN,EI_bayes_123,No,3 40 | omegacsd_BETFAH,EI_bayes_123,Yes,3 41 | omegacsd_PIDSIE,EI_bayes_234,No,3 42 | omegacsd_HAVRUR,EI_bayes_234,Yes,3 43 | omegapdb_1d3g,LCB_bayes_123,Yes,3 44 | omegacsd_SEMDET,LCB_bayes_234,No,3 45 | omegapdb_1p1o,LCB_bayes_321,No,3 46 | omegacsd_HADLAZ,EI_bayes_345,Yes,3 47 | omegacsd_FURACM,EI_bayes_345,No,3 48 | omegacsd_BUSNIM,LCB_bayes_456,No,3 49 | omegacsd_HALJOT,LCB_bayes_234,Yes,3 50 | omegacsd_LERKAU,EI_bayes_321,No,3 51 | omegacsd_YINDII,EI_bayes_456,No,3 52 | omegacsd_SAVXOC,EI_bayes_321,Yes,3 53 | omegacsd_PNBPIP,EI_bayes_123,Yes,3 54 | omegapdb_2iuz,EI_bayes_345,No,3 55 | omegacsd_CIBPOS,LCB_bayes_234,Yes,3 56 | omegacsd_BELWOE,LCB_bayes_234,No,3 57 | omegacsd_FUNYAO,LCB_bayes_345,No,3 58 | omegapdb_1h1p,LCB_bayes_234,No,3 59 | omegacsd_DUDPAT,EI_bayes_321,Yes,3 60 | omegacsd_FOPMIG,EI_bayes_234,No,3 61 | omegapdb_2bgd,LCB_bayes_456,Yes,3 62 | omegacsd_GALMOV,LCB_bayes_123,No,3 63 | omegacsd_GEBJOM,EI_bayes_321,No,3 64 | omegacsd_CBSTHP,EI_bayes_123,No,3 65 | omegacsd_KAVLIC,EI_bayes_321,Yes,3 66 | omegapdb_1q91,LCB_bayes_123,No,3 67 | omegacsd_DAHNIJ,EI_bayes_321,No,3 68 | astex_1n2j,EI_bayes_321,Yes,3 69 | omegacsd_BATXID,EI_bayes_234,No,3 70 | omegacsd_LEKMET,LCB_bayes_321,Yes,3 71 | omegacsd_JOXFIL,LCB_bayes_123,Yes,3 72 | omegapdb_1n2b,LCB_bayes_345,Yes,3 73 | omegacsd_WESZOJ,LCB_bayes_234,No,3 74 | omegacsd_COYVIV,LCB_bayes_456,Yes,3 75 | omegacsd_CYCLIZ10,LCB_bayes_345,Yes,3 76 | omegacsd_FIJJUD,EI_bayes_123,Yes,3 77 | omegacsd_DUXYOK,EI_bayes_123,No,3 78 | omegacsd_DEBFAR,EI_bayes_321,Yes,3 79 | omegacsd_CLPSAM,LCB_bayes_123,No,3 80 | omegacsd_PMTSZD,EI_bayes_345,No,3 81 | omegacsd_CNINDO,EI_bayes_345,No,3 82 | omegacsd_FEYKUP,EI_bayes_321,Yes,3 83 | astex_1q4g,EI_bayes_321,No,3 84 | omegacsd_YAHBOY,EI_bayes_123,Yes,3 85 | omegapdb_1wvj,EI_bayes_456,No,3 86 | omegacsd_VADTAV,EI_bayes_456,Yes,3 87 | omegacsd_EMZPPO,EI_bayes_321,Yes,3 88 | omegacsd_FACCER10,EI_bayes_345,Yes,3 89 | omegapdb_1gj6,LCB_bayes_123,Yes,3 90 | omegapdb_2aw1,LCB_bayes_456,Yes,3 91 | omegacsd_ANOPPS,EI_bayes_123,Yes,3 92 | omegacsd_MINTSA,EI_bayes_123,Yes,3 93 | omegacsd_PMCPRC10,LCB_bayes_345,No,3 94 | omegacsd_CPIPLA,LCB_bayes_456,Yes,3 95 | omegacsd_SLFNMB04,EI_bayes_321,Yes,3 96 | omegacsd_FUDVUV,EI_bayes_345,Yes,3 97 | omegapdb_2f7p,LCB_bayes_234,No,3 98 | omegacsd_TAJSEC,EI_bayes_345,Yes,3 99 | omegacsd_FAHTUD,EI_bayes_123,Yes,3 100 | omegacsd_TAPZEP,LCB_bayes_234,Yes,3 101 | omegapdb_1xap,LCB_bayes_345,Yes,3 102 | omegapdb_2aj8,EI_bayes_345,No,3 103 | omegacsd_LETBAN,EI_bayes_345,No,3 104 | omegapdb_1xqc,EI_bayes_123,Yes,3 105 | omegacsd_FUCFIS,EI_bayes_321,Yes,3 106 | omegacsd_COVXIU,EI_bayes_234,Yes,3 107 | astex_1q1g,LCB_bayes_321,No,3 108 | omegacsd_DUDNUL,EI_bayes_321,Yes,3 109 | omegacsd_BSBTHP,EI_bayes_321,No,3 110 | omegacsd_MAMNAQ,LCB_bayes_345,No,3 111 | omegacsd_CMAPTX,EI_bayes_345,No,3 112 | omegacsd_HEJTAR,EI_bayes_123,No,3 113 | omegacsd_FABWUA10,LCB_bayes_321,Yes,3 114 | omegacsd_ABIMAZ,EI_bayes_456,Yes,3 115 | omegacsd_PMAANO01,LCB_bayes_123,No,3 116 | astex_1r9o,LCB_bayes_321,Yes,3 117 | omegacsd_VOXMOK,LCB_bayes_123,Yes,3 118 | omegapdb_1syh,LCB_bayes_234,Yes,3 119 | omegacsd_DCLPET,LCB_bayes_321,No,3 120 | omegapdb_1yc4,LCB_bayes_345,No,3 121 | omegacsd_PMPBTZ,EI_bayes_321,No,3 122 | omegacsd_JUBGES,LCB_bayes_456,No,3 123 | omegapdb_1ur8,LCB_bayes_345,No,3 124 | astex_1n1m,EI_bayes_321,No,3 125 | omegacsd_CENNIS,EI_bayes_321,No,3 126 | omegacsd_CEVTUS,EI_bayes_234,Yes,3 127 | omegapdb_1c1u,EI_bayes_321,No,3 128 | omegacsd_KIHWED,EI_bayes_321,Yes,3 129 | omegacsd_WEVTIA,LCB_bayes_345,Yes,3 130 | omegacsd_JUDLUP,LCB_bayes_345,Yes,3 131 | omegacsd_FUNXUH,LCB_bayes_321,Yes,3 132 | omegacsd_BUNFUL,EI_bayes_123,Yes,3 133 | omegacsd_MRMPYR,EI_bayes_234,Yes,3 134 | omegacsd_GEKWAU,LCB_bayes_345,Yes,3 135 | omegapdb_2evc,EI_bayes_234,Yes,3 136 | omegacsd_FECPUY,LCB_bayes_321,Yes,3 137 | omegacsd_WIDDIW,uniform_321,Yes,3 138 | omegacsd_BBSPRT10,LCB_bayes_345,Yes,3 139 | omegacsd_HEXYIS,EI_bayes_123,Yes,3 140 | omegapdb_1e2m,EI_bayes_234,No,3 141 | omegacsd_KAXXAI,EI_bayes_234,No,3 142 | omegapdb_2flb,EI_bayes_321,Yes,3 143 | omegacsd_DANNEL,EI_bayes_123,No,3 144 | omegacsd_CANPUC,LCB_bayes_123,Yes,3 145 | omegacsd_CMSMOC,EI_bayes_234,Yes,3 146 | -------------------------------------------------------------------------------- /result/summary/two_iter_summary.txt: -------------------------------------------------------------------------------- 1 | Early_Stop,Target 2 | No,astex_1uou 3 | No,omegapdb_2c4w 4 | No,astex_1ia1 5 | No,astex_1w2g 6 | No,omegapdb_1n3z 7 | Yes,astex_1p62 8 | No,astex_1lrh 9 | No,astex_1of1 10 | No,astex_1hp0 11 | No,astex_1sg0 12 | No,omegapdb_1v97 13 | No,astex_1j3j 14 | No,astex_1m2z 15 | -------------------------------------------------------------------------------- /result/summary/two_lowest_point.txt: -------------------------------------------------------------------------------- 1 | Target,Lowest,Best,N_rot 2 | astex_1uou,LCB_bayes_123,No,2 3 | omegapdb_2c4w,EI_bayes_321,Yes,2 4 | astex_1ia1,LCB_bayes_234,Yes,2 5 | astex_1w2g,LCB_bayes_456,Yes,2 6 | omegapdb_1n3z,LCB_bayes_234,Yes,2 7 | astex_1p62,EI_bayes_123,Yes,2 8 | astex_1lrh,EI_bayes_234,No,2 9 | astex_1of1,LCB_bayes_123,Yes,2 10 | astex_1hp0,LCB_bayes_321,Yes,2 11 | astex_1sg0,LCB_bayes_345,Yes,2 12 | omegapdb_1v97,EI_bayes_345,Yes,2 13 | astex_1j3j,LCB_bayes_234,Yes,2 14 | astex_1m2z,EI_bayes_345,Yes,2 15 | -------------------------------------------------------------------------------- /result/tfd/five_bo_tfd_ref.txt: -------------------------------------------------------------------------------- 1 | Target,Uniform,EI,LCB,Confab,N_rot 2 | omegacsd_CAVNUI,0.2975032638353954,0.2641718115794056,0.5477329744527635,0.23352134883594947,5 3 | omegacsd_VORJER,0.17268005270469422,0.31845090775211443,0.21698687091605495,0.18551119823404424,5 4 | omegacsd_DIZWAK,0.5672078466246199,0.2406660857505659,0.5053031504015083,0.29748819137844734,5 5 | omegapdb_1d3h,0.051380087432724514,0.0768463493021817,0.02583684110081506,0.07563665911975923,5 6 | omegacsd_CIXFIY,0.471204543132946,0.17061397245741794,0.34669589858945116,0.07191541654366825,5 7 | omegacsd_FEFPOV,0.24221674144430602,0.08298790226354155,0.19576133104162285,0.25320961604706615,5 8 | omegapdb_2iko,0.1564358964932842,0.14000823383462652,0.08653617602355554,0.04657872821654698,5 9 | omegacsd_GAVMIZ,0.14868465859689833,0.07347034186198026,0.1115956029789799,0.07767185866645362,5 10 | omegacsd_PXEZSD,0.09090194063782417,0.07972874333200079,0.15215118884555598,0.045965660979286865,5 11 | omegacsd_YILDOM,0.12745287042117684,0.15927376917110692,0.13882907986466278,0.04018214517050218,5 12 | omegacsd_DUZDAD,0.1336331302256005,0.06840620591155136,0.2397861164967984,0.05894743007313031,5 13 | omegacsd_NBPENC,0.41179554220146536,0.08500006320730177,0.14521302784642082,0.18688611846708286,5 14 | omegacsd_ABZNPS,0.4189353046244447,0.03664969509925447,0.10123344027551488,0.028088447365811654,5 15 | omegapdb_1o37,0.09748482886917877,0.07237522212869063,0.033908260482933564,0.0035276974300464162,5 16 | omegacsd_CMXPYO,0.16516873587563458,0.08940680496233952,0.1630545104139706,0.06479882723601385,5 17 | omegacsd_JUVPAR,0.13566582296607085,0.05191255727393222,0.1009901401920989,0.11918551369155968,5 18 | omegacsd_HEMLOA,0.27085639922393806,0.24346306607047072,0.2350381493865681,0.035890864525580976,5 19 | omegacsd_CIPXEE,0.16958859787510625,0.3157278633490315,0.0870340579865931,0.26731873838478376,5 20 | omegacsd_WAVTIW,0.2824173547977414,0.11949839212978018,0.0,0.14298367074951301,5 21 | omegapdb_2byh,0.3185925215664214,0.2289913515302347,0.08633466694034414,0.15254568142929228,5 22 | astex_1nav,0.1782381551238108,0.0,0.0,0.12320673018236143,5 23 | omegacsd_CIJVAS,0.15938569317788967,0.13063471131101637,0.1538403978572708,0.03965392462957416,5 24 | omegacsd_ACPIXZ,0.03281607100584065,0.1082911344013262,0.11092133169717171,0.21223272393946796,5 25 | omegacsd_VURTOR,0.15414411261256683,0.025553923092876935,0.09779796778093067,0.1909351354328843,5 26 | omegacsd_CUWRIV,0.15690912103850604,0.2574195027996417,0.22422433522783278,0.3085481619617215,5 27 | omegapdb_2izl,0.43109965775401016,0.49583173096480154,0.5532550285560133,0.3727709548589826,5 28 | omegapdb_1sn5,0.1361375061918082,0.03971843892640703,0.0393740882493376,0.12637616976373311,5 29 | omegapdb_1exa,0.4809015030085166,0.2694041171872338,0.30618008581063216,0.10223441008345437,5 30 | omegacsd_GIHWUP,0.10804503016920632,0.1543275927216642,0.042189572598240126,0.1391254821089466,5 31 | omegacsd_CEWFUF,0.4567723726547048,0.10137726417634392,0.2863227049553704,0.20222139193471692,5 32 | omegacsd_DCTXAN,0.4288808985775267,0.04120030079294709,0.11412611790850191,0.17101369156515905,5 33 | omegacsd_SOPSIZ,0.6274359136478921,0.3123469686626181,0.2777029615727453,0.302463929761739,5 34 | omegacsd_DOTFEX,0.0810200170460115,0.388769489273833,0.04008706826153979,0.07520777551425108,5 35 | omegapdb_3cbs,0.3042445297731869,0.14974714007180184,0.04817996097192346,0.022959736563116624,5 36 | omegacsd_HEPKUI,0.31238304812558715,0.339404579333869,0.23592685521049894,0.3386659571146446,5 37 | omegacsd_VIBWIM,0.2575862826282209,0.15309134197856455,0.1359305793514084,0.11958737177067756,5 38 | omegacsd_BUDCUY,0.20796253953239158,0.12603636327046344,0.0859615675926305,0.02912779344351297,5 39 | omegacsd_GASXED,0.3218120805704101,0.0,0.08572306826286129,0.1345419430724677,5 40 | omegacsd_YULZOU,0.4878068964724735,0.5590925721792936,0.6253328835780718,0.30898203228114685,5 41 | omegacsd_SEMXEN,0.619213405799562,0.3737855765643928,0.4554594000344332,0.1846965160545984,5 42 | omegacsd_YUYJEH,0.47265811783560135,0.050472056797789266,0.13419510471033985,9.146701880662469e-06,5 43 | omegacsd_CPYPTZ,0.028351557392448875,0.05507439113046321,0.18327833033895183,0.05414024967923067,5 44 | omegacsd_DECZIU,0.38605033398072197,0.44915459832500254,0.07783686362969912,0.0873876052427194,5 45 | -------------------------------------------------------------------------------- /result/tfd/five_confab_tfd_ref.txt: -------------------------------------------------------------------------------- 1 | Target,Uniform,EI,LCB,N_rot 2 | omegacsd_SFDMOX,0.18916264422328727,0.04441729024684393,0.12871052110604345,5 3 | omegacsd_FEKYEZ,0.08898726552585019,0.13800587622156565,0.13763964743067678,5 4 | omegacsd_LIKMEX,0.4167040220384896,0.31438533257494194,0.38292384138722374,5 5 | omegacsd_PEBHAF,0.22133907082409157,0.2119329235065429,0.31231168079836846,5 6 | astex_1gm8,0.12342485184520476,0.16947759262882314,0.06576323810673546,5 7 | omegacsd_DOLJIX,0.3536731546450503,0.5610437773593004,0.22821491944130712,5 8 | omegapdb_1iy7,0.07796472057484978,0.3497661969409703,0.3044561622832526,5 9 | omegacsd_FURSEM01,0.2282918266718787,0.16432577987006589,0.06821024460065063,5 10 | omegacsd_SEYPUH,0.5553475893060017,0.1744874255435834,0.04809872272472097,5 11 | omegacsd_WEBCOV,0.2489887965646972,0.11801865276569751,0.23215285065145183,5 12 | omegacsd_LACCEX,0.4066635751715233,0.3310540827237671,0.320877362913884,5 13 | omegacsd_YICPIJ,0.13602899705200336,0.18121498417001636,0.19222931150532957,5 14 | omegacsd_DEBBER,0.6010145161943534,0.32862383448336335,0.3683778769449875,5 15 | omegacsd_GEHKIN,0.484029655666457,0.45391534390003724,0.04022888358514478,5 16 | omegacsd_CETZOQ,0.32515997816075115,0.2512863510121038,0.27091102775603687,5 17 | omegacsd_VEYRAS,0.6022596963634357,0.1610856883547128,0.38063480850721315,5 18 | omegacsd_FUMBOE,0.47491661583985534,0.09345026804305158,0.08539416490879442,5 19 | omegapdb_1v2k,0.1258206333428254,0.12029033418989953,0.0986120863254082,5 20 | omegacsd_SINKUV,0.2985081177420991,0.16849134244335534,0.14898124615144964,5 21 | astex_1xm6,0.197129775518598,0.33436026328595486,0.04677767937037446,5 22 | omegacsd_FIBREN,0.5173181188895569,0.46813182425678546,0.5123545291844336,5 23 | omegacsd_SPIRIL,0.12276864850469049,0.11110164559493364,0.24056749958282125,5 24 | omegacsd_CABCUD,0.46253436903399264,0.08878688575109954,0.7795544117406633,5 25 | omegacsd_BAFJEX10,0.2664366825537188,0.23581636180484694,0.268213209599831,5 26 | omegacsd_GASPUL,0.2848471391523345,0.23346020901530523,0.2039310108520621,5 27 | omegacsd_COKTAX,0.12725676075467518,0.09804417921963557,0.16293964689833768,5 28 | omegapdb_2f71,0.036338884190525535,0.031492472861513174,0.022761391690761267,5 29 | omegapdb_1xom,0.33399440633039196,0.20765277605249682,0.24293059468018346,5 30 | omegacsd_BATROD,0.42335440950150227,0.23987483389254494,0.12011637265738376,5 31 | omegacsd_KOJMEB,0.10080000865537475,0.11734323115306503,0.035561111010993886,5 32 | omegacsd_KUBHEU,0.3088893518767252,0.20874499466035648,0.3053221867825861,5 33 | omegacsd_BTHYDX,0.22317029792128135,0.3073208382768026,0.05273799935116719,5 34 | omegacsd_WAMZAL,0.30018068895251804,0.10454578588926657,0.05742236656243138,5 35 | omegapdb_1r6w,0.14923096055665944,0.18810677225437966,0.14704879843043783,5 36 | omegacsd_DERZAB,0.24240993678287198,0.22647507162669755,0.17122124053121343,5 37 | omegacsd_HEPYAC,0.3730344844333643,0.4445843506844524,0.08089796970676977,5 38 | omegacsd_BUHNIB,0.31402216590349996,0.26645004463898103,0.18566590525672172,5 39 | omegacsd_BHMPET,0.3044485603111419,0.21348253423348115,0.4599499285513455,5 40 | omegacsd_HEKZAY,0.14966907039749666,0.01224904973273443,0.025418920925421064,5 41 | omegapdb_1jsl,0.2801408606871496,0.23579753171396814,0.2096808883976935,5 42 | omegacsd_HEVXEL,0.2124962264890396,0.3864202106411669,0.3822502643121977,5 43 | omegapdb_1uf8,0.3832969455638991,0.27881735603585606,0.1671392199820198,5 44 | omegacsd_PKOJSI,0.35451899038424184,0.20953863984826984,0.2355387143622088,5 45 | omegacsd_YOXDEU,0.22154737557929918,0.4094839422901796,0.23546374056117592,5 46 | omegacsd_PIBSXM,0.197261303339989,0.0966686050767947,0.10319807307978145,5 47 | omegapdb_1uu9,0.09540032673176059,0.15373689885310374,0.11822132606500532,5 48 | omegacsd_FUSZOI,0.5278288062656239,0.34840317212045024,0.12613191244087382,5 49 | omegacsd_ANTZOB,0.17541158620976222,0.2028972474124359,0.1104872001646373,5 50 | astex_1v4s,0.3148104547620745,0.33943993012531476,0.1712909022181373,5 51 | omegacsd_CBZHYX,0.4283175002542165,0.21743138487710753,0.36768045357642093,5 52 | omegacsd_LACPAG,0.6079370441538129,0.23807575515727608,0.21925799851826297,5 53 | omegapdb_1qnf,0.14169355787313204,0.10613021596875558,0.11739331355841802,5 54 | omegapdb_1r34,0.490777589069565,0.14688549793038802,0.23134225764533783,5 55 | omegacsd_BEXVOP,0.16591402022123586,0.028875677537167306,0.219687077183225,5 56 | omegacsd_FOLYIO,0.12742127078473867,0.022627335726062237,0.03734636383766518,5 57 | omegacsd_ECBHMP,0.10995535045553478,0.04809234770943414,0.04571016239180819,5 58 | astex_1t9b,0.5753646797933879,0.4919592660897413,0.2525043745371704,5 59 | omegacsd_VOXHAR,0.18479996036141036,0.08484222357729342,0.05084259652600613,5 60 | omegacsd_CLPNXA,0.43651458342911725,0.2525479517364088,0.24877177984473084,5 61 | omegacsd_TPHPRO,0.2603953102060138,0.19784386348425403,0.3910645487374883,5 62 | omegacsd_YAHFAO,0.3682280771720003,0.2905696737915221,0.4524697002344547,5 63 | omegapdb_1w9u,0.48441328731634997,0.17818161697686183,0.06955585805145999,5 64 | omegacsd_CAFGIZ,0.3793774926313143,0.10788690340261453,0.11711647952115926,5 65 | omegapdb_1q72,0.33758076639475604,0.3186999322821293,0.23646176670588187,5 66 | omegacsd_KICRIX,0.6519755352550444,0.28444538677659803,0.4076344146669253,5 67 | omegacsd_DAXKAO,0.12115118141388637,0.20843795587917266,0.15053442889388532,5 68 | omegacsd_FEYJEY,0.14323038137631622,0.09942704007951213,0.18892598217787776,5 69 | omegapdb_1s63,0.2063939621653935,0.2098090600929712,0.3137435670734254,5 70 | omegacsd_PACVUK,0.2972699671310831,0.101906205396331,0.1374172337859409,5 71 | omegacsd_CUJSAB,0.3174636514383767,0.17075988171006315,0.2971605365045689,5 72 | omegacsd_HEXFEV,0.13887618791216516,0.12640413422683144,0.12640601795150877,5 73 | omegacsd_LINLAV,0.31430850213994665,0.3888655547966978,0.47011749714728185,5 74 | omegacsd_GEJLAI,0.42471218986434983,0.2705749621376987,0.08638518274873419,5 75 | omegapdb_1nqu,0.14008300582953698,0.13568254451285092,0.1810301794184479,5 76 | omegacsd_PXMPEN,0.4811966497702871,0.10043162468430003,0.1672178173677846,5 77 | omegacsd_MBZTZT10,0.31157144303254924,0.0991137472034831,0.08596417362421027,5 78 | omegacsd_DOXANN,0.23048942905140227,0.09125119119393321,0.1851333283640585,5 79 | omegacsd_VAYXOI,0.41053544407620185,0.24616315836216712,0.5120153858854032,5 80 | -------------------------------------------------------------------------------- /result/tfd/one_bo_tfd_ref.txt: -------------------------------------------------------------------------------- 1 | Target,Uniform,EI,LCB,Confab,N_rot 2 | astex_1hq2,0.03631869208260758,4.601640399602216e-05,9.344978703554731e-05,0.0013628260883227006,1 3 | astex_1p2y,0.8146739273971244,0.0002742093223458396,0.0005965796484491806,0.006600417191058183,1 4 | omegapdb_1xge,0.10568053750657076,2.3509159380718202e-05,3.7438422181608225e-05,0.05871672516056144,1 5 | astex_1xoz,0.18048112093181234,8.809772667853109e-05,0.00024075976139163743,0.019411819425456184,1 6 | omegapdb_1yc5,0.5611980329416971,0.0,0.0004740662507330131,0.041427014587537635,1 7 | astex_1hnn,0.05388705889500043,5.7041674242553694e-05,2.8520805491391145e-05,0.007085460378201514,1 8 | -------------------------------------------------------------------------------- /result/tfd/one_confab_tfd_ref.txt: -------------------------------------------------------------------------------- 1 | Target,Uniform,EI,LCB,N_rot 2 | -------------------------------------------------------------------------------- /result/tfd/six_bo_tfd_ref.txt: -------------------------------------------------------------------------------- 1 | Target,Uniform,EI,LCB,Confab,N_rot 2 | omegacsd_TAPSOS,0.19974079342514464,0.28327165991869074,0.14042317334727944,0.3229407007251864,6 3 | omegacsd_JOTDAX,0.26085183191092254,0.21007202462946462,0.3067239549976919,0.19564794025964352,6 4 | astex_2bsm,0.24920398187004977,0.09246588317873493,0.06553700582782675,0.16094397702752797,6 5 | omegacsd_MVERIQ,0.252307265083122,0.46923960043757623,0.38867517909925736,0.03157842664317392,6 6 | omegacsd_SISYIC,0.1689669713163847,0.13939786975237295,0.2397569525249349,0.28446275008957167,6 7 | omegacsd_ABSBPP,0.11912272423707278,0.23990641657909265,0.08936634535024504,0.1574574246027653,6 8 | omegacsd_PMANAQ,0.27844948700663574,0.08767108947915511,0.0,0.4894344580346623,6 9 | omegapdb_1is0,0.161766319110826,0.0822751438993144,0.07860244698074992,0.05643781875907936,6 10 | omegacsd_KEJGEL,0.18322656291986775,0.009948744753577802,0.19110659381276973,0.2052879259758215,6 11 | omegacsd_COZFOM,0.3008306566670181,0.26674384003078777,0.12915995797521526,0.22438738042319656,6 12 | omegacsd_SAGWOM,0.3831428768130966,0.14244774860761314,0.0,0.13627270341133244,6 13 | omegacsd_KOFLOG,0.23899352106353708,0.09651062913900274,0.17528277770155062,0.10454073452581567,6 14 | omegacsd_FUHLID,0.17809801764715744,0.13320673202742403,0.07294663537899743,0.18200613215232425,6 15 | omegacsd_SUKPET,0.10847448626526224,0.0,0.13710421019311636,0.18597803996232187,6 16 | omegacsd_KOFLIA,0.20564137243519767,0.22230340360772669,0.29030961586138637,0.09340990168097456,6 17 | omegacsd_KOFMIB,0.38009471248850946,0.07520628315438188,0.07376446048970531,0.03303204358813616,6 18 | omegacsd_HATKES,0.16771991665869776,0.05140984486909209,0.25898527704105284,0.26294042635518855,6 19 | omegacsd_CIDSIR,0.7144834201662086,0.20134846157810696,0.20745938579384557,0.25813250638410945,6 20 | omegacsd_FBPAZD,0.31317282541217867,0.2933814426460134,0.29320646569233283,0.1542557902037267,6 21 | omegacsd_MICONZ,0.3321998883981052,0.16302434231485077,0.14280513407656942,0.23939135795315614,6 22 | -------------------------------------------------------------------------------- /result/tfd/six_confab_tfd_ref.txt: -------------------------------------------------------------------------------- 1 | Target,Uniform,EI,LCB,N_rot 2 | omegacsd_SILTUC,0.45631667151541894,0.8371394030933883,0.42896640403466846,6 3 | omegacsd_COKBOT,0.23610499330744203,0.053403144182494845,0.11388659234238017,6 4 | omegapdb_1v2n,0.22264966644356093,0.1410693100989257,0.0680100520368682,6 5 | omegacsd_DAFVUB,0.13819086212717696,0.04775543889081266,0.10460947991831407,6 6 | omegapdb_1h1s,0.2988142100359393,0.032796867241560355,0.20888451994135673,6 7 | omegacsd_YULXIM,0.20783694406988362,0.31385205683240275,0.44736551978282857,6 8 | omegacsd_COYTOZ,0.10680381299123883,0.04621868301800074,0.07668540355420192,6 9 | astex_1yqy,0.5940144499626423,0.3977900269406283,0.168603237519499,6 10 | omegacsd_BENPRL,0.2936588480708737,0.1441936184171583,0.2276599492497341,6 11 | omegacsd_BUYZIE,0.37763255851679917,0.4435828947575117,0.3598986024040764,6 12 | omegapdb_2j47,0.06474972326786035,0.061060319953121715,0.03145611170540368,6 13 | astex_1s3v,0.3290221944347862,0.09368440596439387,0.1564271685709732,6 14 | omegacsd_CMANPQ,0.2316451633976876,0.31554329009017373,0.08877235380103002,6 15 | omegacsd_AZLNPR,0.1057609931544798,0.05684478775859247,0.23067566151687383,6 16 | omegacsd_DEBBOB,0.29483063177073815,0.2826296303114355,0.34324777881500623,6 17 | omegacsd_FLPNTX10,0.3496402420115803,0.08569812713162397,0.19337090447811486,6 18 | omegacsd_HEHVOF,0.2508088288515814,0.3092290082643642,0.30196285522184213,6 19 | omegacsd_KIXLOS,0.5796872019279865,0.30604521890351205,0.2919499895906426,6 20 | omegapdb_2gss,0.10600392931489996,0.20246145849185457,0.14520681315574627,6 21 | omegacsd_SIHDIW,0.6089599238840839,0.38027102044900407,0.3645613282108264,6 22 | omegacsd_CATXIE,0.4918901128414057,0.47632033100405113,0.41399011981502726,6 23 | omegacsd_COCHOL,0.2088795093425118,0.22332556531933462,0.09282850469740714,6 24 | omegapdb_1g4s,0.18127565199269735,0.18824642579721418,0.28906322600633066,6 25 | omegacsd_FAWREA,0.16394291376897568,0.028937088738105948,0.23686504228654923,6 26 | omegacsd_PMEPEN,0.43147675275199826,0.2763316749337163,0.311239569834201,6 27 | omegacsd_TEDBUZ,0.48079082341674045,0.6495964431914409,0.061436393600035846,6 28 | astex_1v48,0.39568674714024366,0.4670278760418162,0.595420012863615,6 29 | omegacsd_YAZBAC,0.6586863961791056,0.4476720384271999,0.07417041918818969,6 30 | omegacsd_GIHTUM,0.2949951183388199,0.27384888389003825,0.20403566567297193,6 31 | omegacsd_DAFTOT,0.623970689977259,0.35081681177596225,0.6081736713199144,6 32 | omegacsd_FOYLIO,0.18248905735272303,0.2670312863357662,0.05477071222358333,6 33 | omegacsd_KOTGIJ,0.41682657068104767,0.13153502390605018,0.15364573614791638,6 34 | omegacsd_DISHOC,0.4553230605355602,0.294510964232175,0.3434042661956906,6 35 | omegacsd_FANPUF,0.3008892490823437,0.33758834835148405,0.33758834835148405,6 36 | omegacsd_SURREC,0.2772423341624816,0.3674578983773221,0.1794713576270419,6 37 | omegacsd_BIBSEK,0.24122921044555556,0.23644746720306745,0.2430927290533163,6 38 | omegacsd_YABKOB,0.09869594395655341,0.2082710612436082,0.2082710612436082,6 39 | omegacsd_KUFPIK,0.14802581238829093,0.25898084218192563,0.05382943457304816,6 40 | omegacsd_LANXED,0.2183507217795441,0.3163690402226933,0.46039367112292423,6 41 | omegacsd_CARNID,0.5733287513897737,0.37897720983239785,0.21974042564843443,6 42 | omegapdb_2j34,0.2104454701931922,0.1883862379394436,0.1883862379394436,6 43 | astex_1u1c,0.2198524007592499,0.2550462233291711,0.3067524126595992,6 44 | omegacsd_FHFPBY,0.17405330673880962,0.22897865703177742,0.2116319571033167,6 45 | omegacsd_PNPAUR,0.3451222596590276,0.31507201611657687,0.21031046867288067,6 46 | omegacsd_TANNOL,0.5647155749094103,0.5265908089039736,0.32355352360356276,6 47 | astex_1meh,0.22052437931927824,0.4581023027989901,0.4398812040602372,6 48 | omegacsd_CFBPBI,0.2738485103818335,0.2124924032914008,0.18681084456519248,6 49 | omegacsd_ACENHT,0.2059712674273323,0.22232682466759748,0.2733708948826668,6 50 | omegapdb_2f34,0.31114946435272545,0.1469622222370235,0.2168782563265615,6 51 | omegacsd_FAHXIV,0.18352189363911203,0.22038549107768324,0.13971554123067087,6 52 | omegacsd_PEPHEX,0.1415114668864247,0.15863280034147584,0.16168317291588064,6 53 | omegapdb_1uf5,0.4075493243194872,0.4492296330309761,0.4588078119986027,6 54 | omegacsd_PINSAG,0.17473793360045914,0.07692848290857633,0.06705815602812625,6 55 | omegacsd_NADZIB,0.08532467600514221,0.234896199882714,0.232760080656891,6 56 | omegapdb_1f06,0.6041132017184445,0.4212559326373258,0.5936693323851707,6 57 | omegacsd_FOGWAZ,0.24074895381072045,0.2347546234806575,0.24951679345242542,6 58 | omegacsd_SIHGIZ,0.34736879438036306,0.17225643712574884,0.12435218428554465,6 59 | astex_1ywr,0.20513343279184248,0.13139656231807534,0.17508869641488428,6 60 | omegacsd_HAVLUL,0.2370062959627838,0.22272802949279005,0.08159496661168178,6 61 | astex_1mzc,0.16028780671304346,0.22818330277251284,0.34687028180112167,6 62 | astex_1sj0,0.044244212955339576,0.07943689523365752,0.10469105082318365,6 63 | omegapdb_2byi,0.50504549270061,0.23574749012784466,0.32293082862870787,6 64 | omegacsd_PMBSAN10,0.27291771324599373,0.2735833621148442,0.11475611076679813,6 65 | omegapdb_1gs5,0.32699300364801437,0.40725089680020754,0.5285894099426057,6 66 | omegacsd_VORDAH,0.12420632444021555,0.04928719203236082,0.09666349354659015,6 67 | omegacsd_PEXJEH,0.3911791060349541,0.18036738495199453,0.2678214686102745,6 68 | omegapdb_2ewb,0.32958662358582924,0.18086413104081958,0.1333559533184693,6 69 | omegacsd_HALOPE,0.13099812544292297,0.16675555787968008,0.15764898902866095,6 70 | omegacsd_HALDOL,0.2957514823872376,0.24752208444192259,0.18197546417117735,6 71 | omegapdb_1yvx,0.2695033026046127,0.22713811182945923,0.2807584099620127,6 72 | omegacsd_AOPCHY,0.029038438480683958,0.0651071202169886,0.03409225886709909,6 73 | omegapdb_1o2y,0.2708625017907007,0.06706939642701007,0.06820128405768965,6 74 | omegacsd_CIJFEG,0.3519718143911755,0.16007510026875937,0.21283994950353785,6 75 | omegacsd_COTXUE,0.41313685370132175,0.4754823006846184,0.5545073735038158,6 76 | omegacsd_FABSOQ10,0.24876802055570885,0.1189727171666998,0.23463529227235172,6 77 | omegacsd_FUJRUX,0.12449730545282842,0.16530068315468163,0.11884660205299126,6 78 | omegacsd_FANRER,0.08696116852668152,0.06500360778501935,0.03449220489678217,6 79 | omegacsd_FAXPUP,0.09539372608743296,0.0516250555764298,0.12982421276896614,6 80 | omegacsd_SAGMUI,0.3433831922064566,0.1255106898694246,0.23026256272232537,6 81 | omegapdb_2cji,0.3126579845496889,0.20140824624572387,0.29509803693867953,6 82 | omegacsd_YOPWOP,0.4327406723709038,0.3268313072655549,0.5251520914798311,6 83 | omegapdb_6prc,0.5858638290754277,0.6870963196302022,0.575162398363057,6 84 | omegapdb_1f8b,0.10891757197060328,0.138547263896819,0.23821184594693662,6 85 | omegacsd_HALSES,0.29253580358817377,0.19435726479467347,0.035719185188144896,6 86 | omegacsd_BEKDIE,0.43939358739112416,0.1542682043948322,0.20315660678749312,6 87 | omegacsd_LEDWAS,0.49717757593894224,0.15630191090832624,0.12008846362780622,6 88 | omegacsd_EPCMPO,0.2081580979844629,0.14919814493882733,0.14956842868333278,6 89 | omegacsd_SAWZUL,0.2431388485390133,0.030851615816819354,0.10387957015456714,6 90 | omegapdb_1oiu,0.22361949488016122,0.22907526812151394,0.1051284191600433,6 91 | omegacsd_ACTHBZ,0.06140358948527846,0.03869110172567034,0.13655409538312738,6 92 | omegapdb_1uy8,0.31178426984693597,0.48287253361341714,0.1740914439533911,6 93 | omegapdb_1xon,0.25013200167837607,0.08910501760796705,0.09818815335260091,6 94 | -------------------------------------------------------------------------------- /result/tfd/three_confab_tfd_ref.txt: -------------------------------------------------------------------------------- 1 | Target,Uniform,EI,LCB,N_rot 2 | omegacsd_LAWJEY,0.03127445346011677,0.33437033869359917,0.3227357065537676,3 3 | omegacsd_JUKZUK,0.2561138350593128,0.028812512162507898,0.06251020056758401,3 4 | omegacsd_BEWLOE10,0.06575837707490043,0.0932439262969425,0.017763579153733493,3 5 | omegapdb_1toj,0.18706983117519185,0.23497588161056507,0.12928508808851932,3 6 | omegapdb_1m5d,0.7215535525601985,0.5834421731192351,0.20154576606622726,3 7 | omegapdb_1bto,0.4369750283419064,0.15932241613135636,0.4307711128555568,3 8 | omegacsd_KEMHOZ,0.20512025420632807,0.026812518852738904,0.031572716626779664,3 9 | omegacsd_PEXFED,0.34291564616362386,0.13767645400113593,0.2603203727237819,3 10 | omegacsd_SIFJIA,0.43535056456799776,0.2435044516803778,0.30260701470056695,3 11 | omegacsd_CUSLUX,0.33773848928797023,0.08373371296131284,0.4579118762085615,3 12 | astex_1n2v,0.26735265981598755,0.0064668237940839444,0.329912729857094,3 13 | omegacsd_AMPDAM,0.5863438867554384,0.43599042504630975,0.03108542262450171,3 14 | omegacsd_VENRUB,0.22619387760873302,0.23325464230484258,0.26963923478320606,3 15 | omegacsd_CLPHAC,0.1164107425624692,0.08012269329700718,0.11634497606916505,3 16 | omegacsd_GATPOG,0.3137466687674037,0.05656751945799939,0.14414576304852897,3 17 | omegacsd_TEKBIU,0.04614850525544346,0.012675482251240704,0.04039951962863442,3 18 | astex_1of6,0.47855943562021086,0.06396602260365022,0.06396602260365022,3 19 | omegapdb_1w1q,0.6447251522715824,0.09864906508865726,0.2924054628720695,3 20 | omegacsd_EXOADN,0.09135423470580514,0.004180756345075939,0.043588126540024454,3 21 | omegacsd_PIDSIE,0.1657478422801064,0.20336030715353698,0.23055495583741353,3 22 | omegacsd_SEMDET,0.20838883265892666,0.16051847335423364,0.18110909372671655,3 23 | omegapdb_1p1o,0.7212167012364522,0.7349511777189444,0.6080963212961792,3 24 | omegacsd_FURACM,0.405793578410114,0.476838534729061,0.3507097639368958,3 25 | omegacsd_BUSNIM,0.3369053584520951,0.15882216518509504,0.15882216518509504,3 26 | omegacsd_LERKAU,0.05975842388539793,0.012182006602069678,0.01907362649235511,3 27 | omegacsd_YINDII,0.3697168457325122,0.22489257984534658,0.10154882401484876,3 28 | omegapdb_2iuz,0.2015124089957807,0.3522940455593326,0.029001311419184814,3 29 | omegacsd_BELWOE,0.1541918202629071,0.0640018201420526,0.05955113475098061,3 30 | omegacsd_FUNYAO,0.31640136402412705,0.038705512313453865,0.03567146902451973,3 31 | omegapdb_1h1p,0.3514462265549642,0.07193464812536161,0.11706680087205897,3 32 | omegacsd_FOPMIG,0.34196283726722254,0.3173617090632883,0.25365938954113704,3 33 | omegacsd_GALMOV,0.061680306514001186,0.09944412093861736,0.08170094545255775,3 34 | omegacsd_GEBJOM,0.4674002938001593,0.020942861501841412,0.020942861501841412,3 35 | omegacsd_CBSTHP,0.3199172696953801,0.45090199642021994,0.0889068301031036,3 36 | omegapdb_1q91,0.07586939776423493,0.05279592934624126,0.056422246025137866,3 37 | omegacsd_DAHNIJ,0.4514801585605797,0.010684248606695685,0.010684248606695685,3 38 | omegacsd_BATXID,0.24437533091239613,0.25884853668283603,0.1358188491905019,3 39 | omegacsd_WESZOJ,0.24233677215396401,0.06408372971198194,0.08013755942522532,3 40 | omegacsd_DUXYOK,0.08550824235081475,0.01431155889997673,0.015259311161057236,3 41 | omegacsd_CLPSAM,0.5815547465449088,0.32706964822841755,0.3441325421037389,3 42 | omegacsd_PMTSZD,0.18941709162103712,0.04684278418217825,0.04327017833171461,3 43 | omegacsd_CNINDO,0.16471191682985697,0.12738308955833827,0.18128915526790038,3 44 | astex_1q4g,0.11038866998254028,0.00729728950219575,0.044641838484507625,3 45 | omegapdb_1wvj,0.4139404230227872,0.11939743522056437,0.4156406741225663,3 46 | omegacsd_PMCPRC10,0.235875940044236,0.0682289757101439,0.09144771390971347,3 47 | omegapdb_2f7p,0.30942348615630305,0.09290743180651657,0.05810765678182072,3 48 | omegapdb_2aj8,0.18680332371509367,0.23338895174387725,0.14232695435842502,3 49 | omegacsd_LETBAN,0.32677758162431225,0.09323832515865337,0.4648612709407795,3 50 | astex_1q1g,0.13315472856006733,0.06372388197737722,0.006608771805253368,3 51 | omegacsd_BSBTHP,0.2814793130766482,0.03856976105580861,0.05128629776703764,3 52 | omegacsd_MAMNAQ,0.1727133047580829,0.24501644323728425,0.4859263206318334,3 53 | omegacsd_CMAPTX,0.13433017401721856,0.022387599121286426,0.060946315888525796,3 54 | omegacsd_HEJTAR,0.42785843219785097,0.08202102761354191,0.04027778294766682,3 55 | omegacsd_PMAANO01,0.30847868020752395,0.044574096533842526,0.09282344601787107,3 56 | omegacsd_DCLPET,0.08927818653422019,0.11786571082952799,0.044179691497761575,3 57 | omegapdb_1yc4,0.08504331285428134,0.34250380961954435,0.348220395468366,3 58 | omegacsd_PMPBTZ,0.16219528812337572,0.015452964602018402,0.0426633464832765,3 59 | omegacsd_JUBGES,0.06933030992786039,0.004811055310292002,0.037666717502533635,3 60 | omegapdb_1ur8,0.5514498690115028,0.1947614712281111,0.20182561078065323,3 61 | astex_1n1m,0.37420161883165676,0.02409694679561709,0.11952873454607817,3 62 | omegacsd_CENNIS,0.34697115796310224,0.06226316105097178,0.4570983609858005,3 63 | omegapdb_1c1u,0.1859393393208793,0.28125688110897146,0.4291791976042757,3 64 | omegapdb_1e2m,0.41960709367022136,0.16496795958344504,0.16496795958344504,3 65 | omegacsd_KAXXAI,0.38247641172106045,0.04470219132473893,0.3872401932035967,3 66 | omegacsd_DANNEL,0.07871955685608131,0.025112175547351272,0.04431692456519885,3 67 | -------------------------------------------------------------------------------- /result/tfd/two_bo_tfd_ref.txt: -------------------------------------------------------------------------------- 1 | Target,Uniform,EI,LCB,Confab,N_rot 2 | omegapdb_2c4w,0.3309678816845718,0.0,0.04146366042709919,0.036700105329538026,2 3 | astex_1ia1,0.35106751239186584,0.2821286937997701,0.39663313146701,0.01535725918154491,2 4 | astex_1w2g,0.4748013196256266,0.011066163918805116,0.061333415012807174,0.04046559063898269,2 5 | omegapdb_1n3z,0.1209473305372808,0.03567393472907887,0.340986190349273,0.01149634141270133,2 6 | astex_1p62,0.5253128389460789,0.0071785476387969446,0.03893072448035447,0.059766361013244576,2 7 | astex_1of1,0.12338514266755468,0.001761660817423553,0.001320098428459828,0.0005888571151741745,2 8 | astex_1hp0,0.09079590965711455,0.011854137639563053,0.0,0.0007383856800120776,2 9 | astex_1sg0,0.08651341953929985,0.0016194643666791065,0.005443530714574535,0.013530079600693554,2 10 | omegapdb_1v97,0.22411016496069522,0.007397362622524836,0.0007015299153979289,0.01717736553804022,2 11 | astex_1j3j,0.03385142672181634,0.032218936931367695,0.07780743458633715,0.10532255336339709,2 12 | astex_1m2z,0.0011970634122861654,0.00015118886237237773,7.533877865453979e-05,8.267828924522935e-05,2 13 | -------------------------------------------------------------------------------- /result/tfd/two_confab_tfd_ref.txt: -------------------------------------------------------------------------------- 1 | Target,Uniform,EI,LCB,N_rot 2 | astex_1uou,0.7525209247176096,0.05836063375928882,0.7075098484711142,2 3 | astex_1lrh,0.04966250160004318,0.30508584440353415,0.30508584440353415,2 4 | --------------------------------------------------------------------------------