├── .gitignore ├── GASP_dataset.py ├── GrASP.ipynb ├── LICENSE ├── MDA_fix ├── MOL2Parser.py └── base.py ├── README.md ├── color_pdb.py ├── egnn_model.py ├── envs ├── clustering.yml ├── ob_env.yml ├── ob_env_colab.txt ├── pytorch_env.yml └── pytorch_env_colab.txt ├── example_slurm_scripts ├── dataset_slurm_scripts │ ├── job_parse_coach420.sh │ ├── job_parse_coach420_intersect.sh │ ├── job_parse_coach420_mlig.sh │ ├── job_parse_holo4k.sh │ ├── job_parse_holo4k_chains.sh │ ├── job_parse_holo4k_intersect.sh │ ├── job_parse_holo4k_mlig.sh │ ├── job_parse_misato_uniprot.sh │ ├── job_parse_obj_coach420_mlig.sh │ ├── job_parse_surface_coach420_mlig.sh │ └── job_parse_train.sh ├── hyerparameter_slurm_scripts │ ├── job_train_ag_multi.sh │ └── job_train_egnn.sh ├── p2rank_slurm_scripts │ ├── job_test_coach420.sh │ ├── job_test_holo4k.sh │ ├── job_test_holo4k_chains.sh │ └── job_test_holo4k_mlig.sh ├── test_inference_slurm_scripts │ ├── job_test_coach420_intersect.sh │ ├── job_test_holo4k_chains.sh │ ├── job_test_site_metrics_coach420_intersect.sh │ ├── job_test_site_metrics_holo4k_chains.sh │ ├── job_test_site_metrics_val.sh │ └── job_test_val.sh └── train_slurm_scripts │ ├── job_train_coach420_mlig.sh │ ├── job_train_full.sh │ └── job_train_holo4k_mlig.sh ├── fast_distance_computation.c ├── fast_distance_computation.cpython-39-x86_64-linux-gnu.so ├── fast_distance_computation.pyx ├── featurize_protein.py ├── infer_test_set.py ├── merge.py ├── model.py ├── p2rank_ds ├── coach420(mlig).ds ├── coach420.ds ├── holo4k(mlig).ds └── holo4k.ds ├── p2rank_site_metrics.py ├── parse_files.py ├── reset_dataset.sh ├── reset_sasa.sh ├── setup.py ├── site_metrics.py ├── splits ├── scPDB_blacklist.txt ├── scPDB_leakage.txt ├── test_ids_coach420 ├── test_ids_fold0 ├── test_ids_fold1 ├── test_ids_fold2 ├── test_ids_fold3 ├── test_ids_fold4 ├── test_ids_fold5 ├── test_ids_fold6 ├── test_ids_fold7 ├── test_ids_fold8 ├── test_ids_fold9 ├── test_ids_holo4k ├── test_ids_sc6k ├── train_ids_coach420 ├── train_ids_coach420(mlig)_uniprot ├── train_ids_coach420_uniprot ├── train_ids_fold0 ├── train_ids_fold1 ├── train_ids_fold2 ├── train_ids_fold3 ├── train_ids_fold4 ├── train_ids_fold5 ├── train_ids_fold6 ├── train_ids_fold7 ├── train_ids_fold8 ├── train_ids_fold9 ├── train_ids_holo4k ├── train_ids_holo4k(mlig)_uniprot ├── train_ids_holo4k_uniprot └── train_ids_sc6k ├── train.py ├── trained_models ├── coach420_mlig │ └── trained_model_s_coach420_mlig_ag_multi_1672951806.257937 │ │ └── cv_0 │ │ └── epoch_49 ├── cv │ └── trained_model_ag_multi_1672951703.4392676 │ │ └── cv_0 │ │ └── epoch_49 ├── holo4k_mlig │ └── trained_model_s_holo4k_mlig_ag_multi_1672951807.304454 │ │ └── cv_0 │ │ └── epoch_49 └── train_full │ └── trained_model_s_train_full_ag_multi_1680643832.8660116 │ └── cv_0 │ └── epoch_49 ├── uniprot_dfs.py ├── uniprot_splits.py └── utils.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/.gitignore -------------------------------------------------------------------------------- /GASP_dataset.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/GASP_dataset.py -------------------------------------------------------------------------------- /GrASP.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/GrASP.ipynb -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/LICENSE -------------------------------------------------------------------------------- /MDA_fix/MOL2Parser.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/MDA_fix/MOL2Parser.py -------------------------------------------------------------------------------- /MDA_fix/base.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/MDA_fix/base.py -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/README.md -------------------------------------------------------------------------------- /color_pdb.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/color_pdb.py -------------------------------------------------------------------------------- /egnn_model.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/egnn_model.py -------------------------------------------------------------------------------- /envs/clustering.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/envs/clustering.yml -------------------------------------------------------------------------------- /envs/ob_env.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/envs/ob_env.yml -------------------------------------------------------------------------------- /envs/ob_env_colab.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/envs/ob_env_colab.txt -------------------------------------------------------------------------------- /envs/pytorch_env.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/envs/pytorch_env.yml -------------------------------------------------------------------------------- /envs/pytorch_env_colab.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/envs/pytorch_env_colab.txt -------------------------------------------------------------------------------- /example_slurm_scripts/dataset_slurm_scripts/job_parse_coach420.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/example_slurm_scripts/dataset_slurm_scripts/job_parse_coach420.sh -------------------------------------------------------------------------------- /example_slurm_scripts/dataset_slurm_scripts/job_parse_coach420_intersect.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/example_slurm_scripts/dataset_slurm_scripts/job_parse_coach420_intersect.sh -------------------------------------------------------------------------------- /example_slurm_scripts/dataset_slurm_scripts/job_parse_coach420_mlig.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/example_slurm_scripts/dataset_slurm_scripts/job_parse_coach420_mlig.sh -------------------------------------------------------------------------------- /example_slurm_scripts/dataset_slurm_scripts/job_parse_holo4k.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/example_slurm_scripts/dataset_slurm_scripts/job_parse_holo4k.sh -------------------------------------------------------------------------------- /example_slurm_scripts/dataset_slurm_scripts/job_parse_holo4k_chains.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/example_slurm_scripts/dataset_slurm_scripts/job_parse_holo4k_chains.sh -------------------------------------------------------------------------------- /example_slurm_scripts/dataset_slurm_scripts/job_parse_holo4k_intersect.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/example_slurm_scripts/dataset_slurm_scripts/job_parse_holo4k_intersect.sh -------------------------------------------------------------------------------- /example_slurm_scripts/dataset_slurm_scripts/job_parse_holo4k_mlig.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/example_slurm_scripts/dataset_slurm_scripts/job_parse_holo4k_mlig.sh -------------------------------------------------------------------------------- /example_slurm_scripts/dataset_slurm_scripts/job_parse_misato_uniprot.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/example_slurm_scripts/dataset_slurm_scripts/job_parse_misato_uniprot.sh -------------------------------------------------------------------------------- /example_slurm_scripts/dataset_slurm_scripts/job_parse_obj_coach420_mlig.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/example_slurm_scripts/dataset_slurm_scripts/job_parse_obj_coach420_mlig.sh -------------------------------------------------------------------------------- /example_slurm_scripts/dataset_slurm_scripts/job_parse_surface_coach420_mlig.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/example_slurm_scripts/dataset_slurm_scripts/job_parse_surface_coach420_mlig.sh -------------------------------------------------------------------------------- /example_slurm_scripts/dataset_slurm_scripts/job_parse_train.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/example_slurm_scripts/dataset_slurm_scripts/job_parse_train.sh -------------------------------------------------------------------------------- /example_slurm_scripts/hyerparameter_slurm_scripts/job_train_ag_multi.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/example_slurm_scripts/hyerparameter_slurm_scripts/job_train_ag_multi.sh -------------------------------------------------------------------------------- /example_slurm_scripts/hyerparameter_slurm_scripts/job_train_egnn.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/example_slurm_scripts/hyerparameter_slurm_scripts/job_train_egnn.sh -------------------------------------------------------------------------------- /example_slurm_scripts/p2rank_slurm_scripts/job_test_coach420.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/example_slurm_scripts/p2rank_slurm_scripts/job_test_coach420.sh -------------------------------------------------------------------------------- /example_slurm_scripts/p2rank_slurm_scripts/job_test_holo4k.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/example_slurm_scripts/p2rank_slurm_scripts/job_test_holo4k.sh -------------------------------------------------------------------------------- /example_slurm_scripts/p2rank_slurm_scripts/job_test_holo4k_chains.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/example_slurm_scripts/p2rank_slurm_scripts/job_test_holo4k_chains.sh -------------------------------------------------------------------------------- /example_slurm_scripts/p2rank_slurm_scripts/job_test_holo4k_mlig.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/example_slurm_scripts/p2rank_slurm_scripts/job_test_holo4k_mlig.sh -------------------------------------------------------------------------------- /example_slurm_scripts/test_inference_slurm_scripts/job_test_coach420_intersect.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/example_slurm_scripts/test_inference_slurm_scripts/job_test_coach420_intersect.sh -------------------------------------------------------------------------------- /example_slurm_scripts/test_inference_slurm_scripts/job_test_holo4k_chains.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/example_slurm_scripts/test_inference_slurm_scripts/job_test_holo4k_chains.sh -------------------------------------------------------------------------------- /example_slurm_scripts/test_inference_slurm_scripts/job_test_site_metrics_coach420_intersect.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/example_slurm_scripts/test_inference_slurm_scripts/job_test_site_metrics_coach420_intersect.sh -------------------------------------------------------------------------------- /example_slurm_scripts/test_inference_slurm_scripts/job_test_site_metrics_holo4k_chains.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/example_slurm_scripts/test_inference_slurm_scripts/job_test_site_metrics_holo4k_chains.sh -------------------------------------------------------------------------------- /example_slurm_scripts/test_inference_slurm_scripts/job_test_site_metrics_val.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/example_slurm_scripts/test_inference_slurm_scripts/job_test_site_metrics_val.sh -------------------------------------------------------------------------------- /example_slurm_scripts/test_inference_slurm_scripts/job_test_val.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/example_slurm_scripts/test_inference_slurm_scripts/job_test_val.sh -------------------------------------------------------------------------------- /example_slurm_scripts/train_slurm_scripts/job_train_coach420_mlig.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/example_slurm_scripts/train_slurm_scripts/job_train_coach420_mlig.sh -------------------------------------------------------------------------------- /example_slurm_scripts/train_slurm_scripts/job_train_full.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/example_slurm_scripts/train_slurm_scripts/job_train_full.sh -------------------------------------------------------------------------------- /example_slurm_scripts/train_slurm_scripts/job_train_holo4k_mlig.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/example_slurm_scripts/train_slurm_scripts/job_train_holo4k_mlig.sh -------------------------------------------------------------------------------- /fast_distance_computation.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/fast_distance_computation.c -------------------------------------------------------------------------------- /fast_distance_computation.cpython-39-x86_64-linux-gnu.so: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/fast_distance_computation.cpython-39-x86_64-linux-gnu.so -------------------------------------------------------------------------------- /fast_distance_computation.pyx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/fast_distance_computation.pyx -------------------------------------------------------------------------------- /featurize_protein.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/featurize_protein.py -------------------------------------------------------------------------------- /infer_test_set.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/infer_test_set.py -------------------------------------------------------------------------------- /merge.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/merge.py -------------------------------------------------------------------------------- /model.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/model.py -------------------------------------------------------------------------------- /p2rank_ds/coach420(mlig).ds: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/p2rank_ds/coach420(mlig).ds -------------------------------------------------------------------------------- /p2rank_ds/coach420.ds: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/p2rank_ds/coach420.ds -------------------------------------------------------------------------------- /p2rank_ds/holo4k(mlig).ds: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/p2rank_ds/holo4k(mlig).ds -------------------------------------------------------------------------------- /p2rank_ds/holo4k.ds: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/p2rank_ds/holo4k.ds -------------------------------------------------------------------------------- /p2rank_site_metrics.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/p2rank_site_metrics.py -------------------------------------------------------------------------------- /parse_files.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/parse_files.py -------------------------------------------------------------------------------- /reset_dataset.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/reset_dataset.sh -------------------------------------------------------------------------------- /reset_sasa.sh: -------------------------------------------------------------------------------- 1 | rm -r test_metrics/$1/surface_areas/* 2 | -------------------------------------------------------------------------------- /setup.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/setup.py -------------------------------------------------------------------------------- /site_metrics.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/site_metrics.py -------------------------------------------------------------------------------- /splits/scPDB_blacklist.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/splits/scPDB_blacklist.txt -------------------------------------------------------------------------------- /splits/scPDB_leakage.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/splits/scPDB_leakage.txt -------------------------------------------------------------------------------- /splits/test_ids_coach420: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/splits/test_ids_coach420 -------------------------------------------------------------------------------- /splits/test_ids_fold0: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/splits/test_ids_fold0 -------------------------------------------------------------------------------- /splits/test_ids_fold1: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/splits/test_ids_fold1 -------------------------------------------------------------------------------- /splits/test_ids_fold2: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/splits/test_ids_fold2 -------------------------------------------------------------------------------- /splits/test_ids_fold3: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/splits/test_ids_fold3 -------------------------------------------------------------------------------- /splits/test_ids_fold4: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/splits/test_ids_fold4 -------------------------------------------------------------------------------- /splits/test_ids_fold5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/splits/test_ids_fold5 -------------------------------------------------------------------------------- /splits/test_ids_fold6: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/splits/test_ids_fold6 -------------------------------------------------------------------------------- /splits/test_ids_fold7: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/splits/test_ids_fold7 -------------------------------------------------------------------------------- /splits/test_ids_fold8: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/splits/test_ids_fold8 -------------------------------------------------------------------------------- /splits/test_ids_fold9: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/splits/test_ids_fold9 -------------------------------------------------------------------------------- /splits/test_ids_holo4k: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/splits/test_ids_holo4k -------------------------------------------------------------------------------- /splits/test_ids_sc6k: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/splits/test_ids_sc6k -------------------------------------------------------------------------------- /splits/train_ids_coach420: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/splits/train_ids_coach420 -------------------------------------------------------------------------------- /splits/train_ids_coach420(mlig)_uniprot: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/splits/train_ids_coach420(mlig)_uniprot -------------------------------------------------------------------------------- /splits/train_ids_coach420_uniprot: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/splits/train_ids_coach420_uniprot -------------------------------------------------------------------------------- /splits/train_ids_fold0: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/splits/train_ids_fold0 -------------------------------------------------------------------------------- /splits/train_ids_fold1: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/splits/train_ids_fold1 -------------------------------------------------------------------------------- /splits/train_ids_fold2: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/splits/train_ids_fold2 -------------------------------------------------------------------------------- /splits/train_ids_fold3: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/splits/train_ids_fold3 -------------------------------------------------------------------------------- /splits/train_ids_fold4: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/splits/train_ids_fold4 -------------------------------------------------------------------------------- /splits/train_ids_fold5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/splits/train_ids_fold5 -------------------------------------------------------------------------------- /splits/train_ids_fold6: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/splits/train_ids_fold6 -------------------------------------------------------------------------------- /splits/train_ids_fold7: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/splits/train_ids_fold7 -------------------------------------------------------------------------------- /splits/train_ids_fold8: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/splits/train_ids_fold8 -------------------------------------------------------------------------------- /splits/train_ids_fold9: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/splits/train_ids_fold9 -------------------------------------------------------------------------------- /splits/train_ids_holo4k: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/splits/train_ids_holo4k -------------------------------------------------------------------------------- /splits/train_ids_holo4k(mlig)_uniprot: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/splits/train_ids_holo4k(mlig)_uniprot -------------------------------------------------------------------------------- /splits/train_ids_holo4k_uniprot: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/splits/train_ids_holo4k_uniprot -------------------------------------------------------------------------------- /splits/train_ids_sc6k: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/splits/train_ids_sc6k -------------------------------------------------------------------------------- /train.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/train.py -------------------------------------------------------------------------------- /trained_models/coach420_mlig/trained_model_s_coach420_mlig_ag_multi_1672951806.257937/cv_0/epoch_49: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/trained_models/coach420_mlig/trained_model_s_coach420_mlig_ag_multi_1672951806.257937/cv_0/epoch_49 -------------------------------------------------------------------------------- /trained_models/cv/trained_model_ag_multi_1672951703.4392676/cv_0/epoch_49: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/trained_models/cv/trained_model_ag_multi_1672951703.4392676/cv_0/epoch_49 -------------------------------------------------------------------------------- /trained_models/holo4k_mlig/trained_model_s_holo4k_mlig_ag_multi_1672951807.304454/cv_0/epoch_49: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/trained_models/holo4k_mlig/trained_model_s_holo4k_mlig_ag_multi_1672951807.304454/cv_0/epoch_49 -------------------------------------------------------------------------------- /trained_models/train_full/trained_model_s_train_full_ag_multi_1680643832.8660116/cv_0/epoch_49: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/trained_models/train_full/trained_model_s_train_full_ag_multi_1680643832.8660116/cv_0/epoch_49 -------------------------------------------------------------------------------- /uniprot_dfs.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/uniprot_dfs.py -------------------------------------------------------------------------------- /uniprot_splits.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/uniprot_splits.py -------------------------------------------------------------------------------- /utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tiwarylab/GrASP/HEAD/utils.py --------------------------------------------------------------------------------