├── CBE660 ├── Data │ ├── RDKit_Density_data.csv │ ├── RDKit_Heat_capacity_data.csv │ ├── RDKit_Melting_temperature_data.csv │ ├── RDKit_Molar_conductivity_data.csv │ ├── RDKit_Viscosity_data.csv │ ├── Solvents.xlsx │ ├── brains.pickle │ ├── protein_1aa7.csv │ └── protein_3l9j.csv ├── Graph_Neural_Networks.ipynb ├── Neural_Networks.ipynb ├── TDA_2D_Manifolds.ipynb ├── TDA_3D_Manifolds.ipynb ├── TDA_Graphs.ipynb ├── TDA_Point_Clouds.ipynb └── t-SNE_Solvents.ipynb └── README.md /CBE660/Data/RDKit_Melting_temperature_data.csv: -------------------------------------------------------------------------------- 1 | Name,Atom Count_Cation,Atom Count_Anion,Volume_Cation,Volume_Anion,Radius_Cation,Radius_Anion,Volume Cation/Volume Anion,Polar Area_Cation,Polar Area_Anion,Polar Area_IonPair,Rotatable Bonds_Cation,Rotatable Bonds_Anion,Rotatable Bond Fraction_Anion,Rotatable Bond Fraction_Cation,H-Bond Acceptors_Anion,H-Bond Acceptors_Cation,H-Bond Donors_Anion,H-Bond Donors_Cation,H-Bond Interactions_Anion,H-Bond Interactions_Cation,Molecular Weight_Cation,Molecular Weight_Anion,Temperature,LogP_Anion,LogP_Cation,Bond Count_Anion,Bond Count_Cation,Asphericity_Cation,Spherocity_Cation,Asphericity_Anion,Spherocity_Anion,Valence Electrons_Cation,Valence Electrons_Anion,Min Partial Charge_Anion,Min Partial Charge_Cation,Max Partial Charge_Cation,Max Partial Charge_Anion,Asphericity Cation_StDev%,Spherocity_Cation_StDev%,Asphericity Anion_StDev%,Spherocity_Anion_StDev%,SMILES_Anion,SMILES_Cation,Mols_Cation,Mols_Anion,Melting Temperature 2 | "['1-butyl-1-methylpyrrolidinium', 'tricyanomethanide']",30,7,167.69648,81.77344,3.42E-10,2.69E-10,2.050745083,0,48.6,48.6,3,0,0,0.1,3,0,0,0,0,0,142.26,90.06,,0.19906,2.0269,6,30,0.423880989,0.390698519,0.250000104,1.20E-12,60,32,-0.761575212,-0.326037383,0.092412052,0.148110216,20.05939441,8.605391747,1.03E-07,190.9224561,C(=C(C#N)C#N)=[N-],CCCC[N+]1(CCCC1)C,,,266.7 3 | "['(2-Methoxyethyl)trimethylaminium', 'Heptafluoropropyltrifluoroboronanion']",24,14,137.55872,133.47184,3.20E-10,3.17E-10,1.030619792,9.2,0,9.2,3,1,0.076923077,0.130434783,11,1,0,0,0,0,118.2,236.83,,3.2059,0.339,13,23,0.434503379,0.454491339,0.138223289,0.518644986,50,86,-0.445064632,-0.378839051,0.101756698,0.554532239,11.6740964,4.366569781,37.94148564,7.523647882,[B-](C(C(C(F)(F)F)(F)F)(F)F)(F)(F)F,C[N+](C)(C)CCOC,,,296.1 4 | "['1-Propyl-2-methylpyridinium', 'Bistriflylimide anion']",24,15,148.70688,156.65568,3.29E-10,3.34E-10,0.94925942,3.9,103,106.9,2,1,0.071428571,0.083333333,11,0,0,0,0,0,136.21,280.15,,0.9542,1.69252,14,24,0.295775071,0.25765307,0.339289976,0.33314104,54,92,-0.756650956,-0.202742217,0.177693087,0.518577958,24.0238734,29.09261322,8.871812634,5.562783403,C(F)(F)(F)S(=NS(=O)(=O)C(F)(F)F)(=O)[O-],CCC[N+]1=CC=CC=C1C,,,289 5 | "['(2-Aminoethyl)Hexylammonium', 'trifluoroacetate']",31,7,172.71008,71.1,3.45E-10,2.57E-10,2.429115049,39.7,40.1,79.8,7,0,0,0.233333333,5,1,0,2,0,10,145.27,113.02,,-0.7014,0.3982,6,30,0.674582981,0.198533231,0.116135149,0.424424397,62,42,-0.541726828,-0.3565079,0.34404452,0.430292217,16.72032956,26.040682,0.000721469,0.000281707,C(=O)(C(F)(F)F)[O-],CCCCCCNCC[NH3+],,,282.1 6 | "['1-ethyl-3-methylimidazolium', 'ethylsulfate']",19,13,117.80448,96.7792,3.04E-10,2.85E-10,1.217249988,8.8,72,80.8,1,2,0.166666667,0.052631579,4,0,1,0,0,0,111.17,126.13,,-0.1743,0.3325,12,19,0.46990524,0.21550037,0.326176579,0.307204195,44,44,-0.263528447,-0.239534146,0.243018699,0.396839261,0.004315927,0.004875214,9.201448497,8.692068027,CCOS(=O)(=O)O,CCN1C=C[N+](=C1)C,,,236.3 7 | "['Methyldipropylaminium', 'trifluoromethanesulfonate']",26,8,144.3136,85.46112,3.25E-10,2.73E-10,1.688646252,4.4,65.6,70,4,0,0,0.16,6,0,0,1,0,6,116.22,149.07,,0.0514,0.3211,7,25,0.389541947,0.309298022,0.124401433,0.666378744,50,50,-0.741154773,-0.337390033,0.3473813,0.485234805,26.67549614,20.57835523,0.002308764,0.000795575,C(F)(F)(F)S(=O)(=O)[O-],CCC[NH+](C)CCC,,,290.1 8 | "['1-ethyl-3-methylimidazolium', 'Cyanoiminomethylideneazanide']",19,5,117.80448,58.5632,3.04E-10,2.41E-10,2.011578602,8.8,37.2,46,1,0,0,0.052631579,3,0,0,0,0,0,111.17,66.04,,0.21078,0.3325,4,19,0.46990524,0.21550037,0.668738707,1.03E-13,44,24,-0.421522061,-0.239534146,0.243018699,0.092473943,0.004315927,0.004875214,9.63E-05,222.9281574,C(=[N-])=NC#N,CCN1C=C[N+](=C1)C,,,268.3 9 | "['1-ethyl-3-methylimidazolium', 'Bistriflylimide anion']",19,15,117.80448,156.65568,3.04E-10,3.34E-10,0.751996225,8.8,103,111.8,1,1,0.071428571,0.052631579,11,0,0,0,0,0,111.17,280.15,,0.9542,0.3325,14,19,0.46990524,0.21550037,0.339289976,0.33314104,44,92,-0.756650956,-0.239534146,0.243018699,0.518577958,0.004315927,0.004875214,8.871812634,5.562783403,C(F)(F)(F)S(=NS(=O)(=O)C(F)(F)F)(=O)[O-],CCN1C=C[N+](=C1)C,,,274.1 10 | "['Ethyl-dimethyl-prop-2-enylazanium', 'Bistriflylimide anion']",24,15,139.35696,156.65568,3.22E-10,3.34E-10,0.889574894,0,103,103,3,1,0.071428571,0.130434783,11,0,0,0,0,0,114.21,280.15,,0.9542,1.2687,14,23,0.20522594,0.527876263,0.339289976,0.33314104,48,92,-0.756650956,-0.325467001,0.097267441,0.518577958,30.61085469,5.399596695,8.871812634,5.562783403,C(F)(F)(F)S(=NS(=O)(=O)C(F)(F)F)(=O)[O-],CC[N+](C)(C)CC=C,,,284.1 11 | "['Ethyl-dimethyl-prop-2-enylazanium', 'Cyanoiminomethylideneazanide']",24,5,139.35696,58.5632,3.22E-10,2.41E-10,2.379599475,0,37.2,37.2,3,0,0,0.130434783,3,0,0,0,0,0,114.21,66.04,,0.21078,1.2687,4,23,0.20522594,0.527876263,0.668738707,1.03E-13,48,24,-0.421522061,-0.325467001,0.097267441,0.092473943,30.61085469,5.399596695,9.63E-05,222.9281574,C(=[N-])=NC#N,CC[N+](C)(C)CC=C,,,240.2 12 | "['Ethyl-dimethyl-prop-2-enylazanium', 'trifluoromethanesulfonate']",24,8,139.35696,85.46112,3.22E-10,2.73E-10,1.63064748,0,65.6,65.6,3,0,0,0.130434783,6,0,0,0,0,0,114.21,149.07,,0.0514,1.2687,7,23,0.20522594,0.527876263,0.124401433,0.666378744,48,50,-0.741154773,-0.325467001,0.097267441,0.485234805,30.61085469,5.399596695,0.002308764,0.000795575,C(F)(F)(F)S(=O)(=O)[O-],CC[N+](C)(C)CC=C,,,262.1 13 | "['1-butyl-1-methylpyrrolidinium', 'Bistriflylimide anion']",30,15,167.69648,156.65568,3.42E-10,3.34E-10,1.070478134,0,103,103,3,1,0.071428571,0.1,11,0,0,0,0,0,142.26,280.15,,0.9542,2.0269,14,30,0.423880989,0.390698519,0.339289976,0.33314104,60,92,-0.756650956,-0.326037383,0.092412052,0.518577958,20.05939441,8.605391747,8.871812634,5.562783403,C(F)(F)(F)S(=NS(=O)(=O)C(F)(F)F)(=O)[O-],CCCC[N+]1(CCCC1)C,,,270.1 14 | "['1-butyl-1-methylpyrrolidinium', 'bis(fluorosulfonyl)amide']",30,9,167.69648,99.25584,3.42E-10,2.87E-10,1.689537663,0,86,86,3,2,0.25,0.1,7,0,0,0,0,0,142.26,180.14,,-0.2113,2.0269,8,30,0.423880989,0.390698519,0.31772153,0.44827335,60,56,-0.379312199,-0.326037383,0.092412052,0.241254649,20.05939441,8.605391747,3.839002313,1.623500041,[N-](S(=O)(=O)F)S(=O)(=O)F,CCCC[N+]1(CCCC1)C,,,258.1 15 | "['1-propylpyridinium', 'Bistriflylimide anion']",21,15,132.12368,156.65568,3.16E-10,3.34E-10,0.843401784,3.9,103,106.9,2,1,0.071428571,0.095238095,11,0,0,0,0,0,122.19,280.15,,0.9542,1.3841,14,21,0.467401737,0.252974777,0.339289976,0.33314104,48,92,-0.756650956,-0.205136891,0.168269224,0.518577958,20.14978614,31.30183599,8.871812634,5.562783403,C(F)(F)(F)S(=NS(=O)(=O)C(F)(F)F)(=O)[O-],CCC[N+]1=CC=CC=C1,,,317.6 16 | "['1-ethyl-3-methylimidazolium', 'trifluoromethanesulfonate']",19,8,117.80448,85.46112,3.04E-10,2.73E-10,1.378457011,8.8,65.6,74.4,1,0,0,0.052631579,6,0,0,0,0,0,111.17,149.07,,0.0514,0.3325,7,19,0.46990524,0.21550037,0.124401433,0.666378744,44,50,-0.741154773,-0.239534146,0.243018699,0.485234805,0.004315927,0.004875214,0.002308764,0.000795575,C(F)(F)(F)S(=O)(=O)[O-],CCN1C=C[N+](=C1)C,,,263.1 17 | "['methyltrioctylammonium', 'trifluoroacetate']",80,7,446.60176,71.1,4.74E-10,2.57E-10,6.281318706,0,40.1,40.1,21,0,0,0.265822785,5,0,0,0,0,0,368.7,113.02,,-0.7014,8.5145,6,79,0.265792687,0.150660025,0.116135149,0.424424397,158,42,-0.541726828,-0.32604385,0.092408039,0.430292217,24.25971812,32.718491,0.000721469,0.000281707,C(=O)(C(F)(F)F)[O-],CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC,,,285.62 18 | "['1-ethyl-3-methylpyridinium', 'perfluoropentanoate']",21,16,132.17536,150.86816,3.16E-10,3.30E-10,0.876098443,3.9,40.1,44,1,2,0.133333333,0.047619048,11,0,0,0,0,0,122.19,263.04,,1.2045,1.30242,15,21,0.340999992,0.186119182,0.1904627,0.464713742,48,96,-0.543714401,-0.205159433,0.171170902,0.459660439,0.211119304,0.367249107,25.99342391,12.16439735,C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[O-],CC[N+]1=CC=CC(=C1)C,,,275 19 | "['1-propyl-3-methylimidazolium', 'tetrafluoroborate']",22,5,134.61984,52.80928,3.18E-10,2.33E-10,2.549170146,8.8,0,8.8,2,0,0,0.090909091,5,0,0,0,0,0,125.19,86.81,,1.3,0.7226,4,22,0.529042517,0.232568413,0.000465134,0.964604004,50,32,-0.41830328,-0.239533997,0.243028653,0.673213119,16.67165435,32.01444535,33.51749317,0.797392736,[B-](F)(F)(F)F,CCCN1C=C[N+](=C1)C,,,256.1 20 | "['1-ethyl-3-methylimidazolium', 'tetrafluoroborate']",19,5,117.80448,52.80928,3.04E-10,2.33E-10,2.230753383,8.8,0,8.8,1,0,0,0.052631579,5,0,0,0,0,0,111.17,86.81,,1.3,0.3325,4,19,0.46990524,0.21550037,0.000465134,0.964604004,44,32,-0.41830328,-0.239534146,0.243018699,0.673213119,0.004315927,0.004875214,33.51749317,0.797392736,[B-](F)(F)(F)F,CCN1C=C[N+](=C1)C,,,288.1 21 | "['Choline', 'Bis(nonafluorobutylsulfonyl)amineanion']",21,33,120.34864,314.3504,3.06E-10,4.22E-10,0.382848694,20.2,86,106.2,2,8,0.25,0.1,23,1,0,1,0,23,104.17,580.2,,4.8711,-0.3151,32,20,0.285189052,0.642249585,0.518980459,0.203667423,44,200,-0.425324635,-0.39051529,0.21034375,0.459690868,18.82420314,2.25151872,15.87197376,14.85740473,C(C(C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)(F)F,C[N+](C)(C)CCO,,,303 22 | "['butylammonium', 'formate']",17,4,93.28304,37.89072,2.81E-10,2.08E-10,2.461896739,27.6,40.1,67.7,2,0,0,0.125,2,0,0,1,0,2,74.14,45.017,,-1.6339,0.0284,3,16,0.525136428,0.35613583,0.730348388,8.79E-14,32,18,-0.553857225,-0.357561014,0.344006604,0.080241419,27.48524014,24.67250514,5.19E-05,400.5708216,C(=O)[O-],CCCC[NH3+],,,275.1 23 | "['ethyl-dimethyl-propylazanium', 'Bistriflylimide anion']",25,15,142.34448,156.65568,3.24E-10,3.34E-10,0.908645508,0,103,103,3,1,0.071428571,0.125,11,1,0,0,0,0,115.22,280.15,,0.9542,1.30689,14,24,0.213536669,0.501303203,0.339289976,0.33314104,50,92,-0.756650956,-0.353697553,0.092016496,0.518577958,29.89066599,3.592061878,8.871812634,5.562783403,C(F)(F)(F)S(=NS(=O)(=O)C(F)(F)F)(=O)[O-],CC[N+](C)(C)C[CH-]C,,,263.1 24 | "['1-butylpyridinium', 'Bistriflylimide anion']",24,15,148.95568,156.65568,3.29E-10,3.34E-10,0.950847617,3.9,103,106.9,3,1,0.071428571,0.125,11,0,0,0,0,0,136.21,280.15,,0.9542,1.7742,14,24,0.542860048,0.26445419,0.339289976,0.33314104,54,92,-0.756650956,-0.205125874,0.168269448,0.518577958,20.40908998,38.26051873,8.871812634,5.562783403,C(F)(F)(F)S(=NS(=O)(=O)C(F)(F)F)(=O)[O-],CCCC[N+]1=CC=CC=C1,,,299.1 25 | "['2-Methoxyethyldiethylmethylaminium', 'tetrafluoroborate']",30,5,170.8312,52.80928,3.44E-10,2.33E-10,3.234870841,9.2,0,9.2,5,0,0,0.172413793,5,1,0,0,0,0,146.25,86.81,,1.3,1.1192,4,29,0.287763163,0.41966712,0.000465134,0.964604004,62,32,-0.41830328,-0.378838731,0.102154147,0.673213119,20.95377904,16.24766167,33.51749317,0.797392736,[B-](F)(F)(F)F,CC[N+](C)(CC)CCOC,,,281.1 26 | "['1-butyl-3-methylimidazolium', 'methylsulfate']",25,9,151.30032,77.21552,3.31E-10,2.64E-10,1.959454783,8.8,74.8,83.6,3,0,0,0.12,4,0,0,0,0,0,139.22,111.1,,-0.907,1.1127,8,25,0.559130993,0.238336992,0.131265762,0.437513739,56,38,-0.725526876,-0.239533996,0.243028824,0.216866037,19.46862464,34.54799216,4.38E-05,4.56E-05,COS(=O)(=O)[O-],CCCCN1C=C[N+](=C1)C,,,269.1 27 | "['2-Methoxyethyldiethylmethylaminium', 'Trifluoromethyltrifluoroboronanion']",30,8,170.8312,80.38432,3.44E-10,2.68E-10,2.125180632,9.2,0,9.2,5,0,0,0.172413793,7,1,0,0,0,0,146.25,136.81,,1.9353,1.1192,7,29,0.287763163,0.41966712,0.063285513,0.716335521,62,50,-0.443340498,-0.378838731,0.102154147,0.583149963,20.95377904,16.24766167,10.16033741,1.740006047,[B-](C(F)(F)F)(F)(F)F,CC[N+](C)(CC)CCOC,,,251.2 28 | "['1-butyl-3-methylimidazolium', 'trifluoromethanesulfonate']",25,8,151.30032,85.46112,3.31E-10,2.73E-10,1.770399452,8.8,65.6,74.4,3,0,0,0.12,6,0,0,0,0,0,139.22,149.07,,0.0514,1.1127,7,25,0.559130993,0.238336992,0.124401433,0.666378744,56,50,-0.741154773,-0.239533996,0.243028824,0.485234805,19.46862464,34.54799216,0.002308764,0.000795575,C(F)(F)(F)S(=O)(=O)[O-],CCCCN1C=C[N+](=C1)C,,,291.1 29 | "['Triethyl(2-methoxyethyl)azanium', 'Nonafluorobutyltrifluoroboronanion']",33,17,187.48992,160.40272,3.55E-10,3.37E-10,1.168869954,9.2,0,9.2,6,2,0.125,0.1875,13,1,0,0,0,0,160.28,286.84,,3.8412,1.5093,16,32,0.208676705,0.521507097,0.229755308,0.42738297,68,104,-0.445066504,-0.378838571,0.102353027,0.554357427,29.3576576,18.95827266,28.93230879,12.79990578,[B-](C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)(F)F,CC[N+](CC)(CC)CCOC,,,284.1 30 | "['Triethyl(2-methoxyethyl)azanium', 'Bistriflylimide anion']",33,15,187.48992,156.65568,3.55E-10,3.34E-10,1.196828101,9.2,103,112.2,6,1,0.071428571,0.1875,11,1,0,0,0,0,160.28,280.15,,0.9542,1.5093,14,32,0.208676705,0.521507097,0.339289976,0.33314104,68,92,-0.756650956,-0.378838571,0.102353027,0.518577958,29.3576576,18.95827266,8.871812634,5.562783403,C(F)(F)(F)S(=NS(=O)(=O)C(F)(F)F)(=O)[O-],CC[N+](CC)(CC)CCOC,,,293.1 31 | "['Triethyl(2-methoxyethyl)azanium', 'Pentafluoroethyltrifluoroboronanion']",33,11,187.48992,106.98208,3.55E-10,2.94E-10,1.752535752,9.2,0,9.2,6,0,0,0.1875,9,1,0,0,0,0,160.28,186.82,,2.5706,1.5093,10,32,0.208676705,0.521507097,0.096818241,0.59251259,68,68,-0.444977571,-0.378838571,0.102353027,0.558078119,29.3576576,18.95827266,10.17242419,1.980326526,[B-](C(C(F)(F)F)(F)F)(F)(F)F,CC[N+](CC)(CC)CCOC,,,276.1 32 | "['Triethyl(2-methoxyethyl)azanium', 'Heptafluoropropyltrifluoroboronanion']",33,14,187.48992,133.47184,3.55E-10,3.17E-10,1.404715182,9.2,0,9.2,6,1,0.076923077,0.1875,11,1,0,0,0,0,160.28,236.83,,3.2059,1.5093,13,32,0.208676705,0.521507097,0.138223289,0.518644986,68,86,-0.445064632,-0.378838571,0.102353027,0.554532239,29.3576576,18.95827266,37.94148564,7.523647882,[B-](C(C(C(F)(F)F)(F)F)(F)F)(F)(F)F,CC[N+](CC)(CC)CCOC,,,279.1 33 | "['Triethyl(2-methoxyethyl)azanium', 'Trifluoromethyltrifluoroboronanion']",33,8,187.48992,80.38432,3.55E-10,2.68E-10,2.332419059,9.2,0,9.2,6,0,0,0.1875,7,1,0,0,0,0,160.28,136.81,,1.9353,1.5093,7,32,0.208676705,0.521507097,0.063285513,0.716335521,68,50,-0.443340498,-0.378838571,0.102353027,0.583149963,29.3576576,18.95827266,10.16033741,1.740006047,[B-](C(F)(F)F)(F)(F)F,CC[N+](CC)(CC)CCOC,,,283.1 34 | "['1-butyl-3-methylimidazolium', 'Bistriflylimide anion']",25,15,151.30032,156.65568,3.31E-10,3.34E-10,0.965814454,8.8,103,111.8,3,1,0.071428571,0.12,11,0,0,0,0,0,139.22,280.15,,0.9542,1.1127,14,25,0.559130993,0.238336992,0.339289976,0.33314104,56,92,-0.756650956,-0.239533996,0.243028824,0.518577958,19.46862464,34.54799216,8.871812634,5.562783403,C(F)(F)(F)S(=NS(=O)(=O)C(F)(F)F)(=O)[O-],CCCCN1C=C[N+](=C1)C,,,272.1 35 | "['Methyldiallylaminium', 'trifluoromethanesulfonate']",22,8,133.2576,85.46112,3.17E-10,2.73E-10,1.559277482,4.4,65.6,70,4,0,0,0.19047619,6,0,0,1,0,6,112.19,149.07,,0.0514,-0.1269,7,21,0.319531411,0.349351385,0.124401433,0.666378744,46,50,-0.741154773,-0.330889863,0.347929457,0.485234805,38.19030374,17.50102266,0.002308764,0.000795575,C(F)(F)(F)S(=O)(=O)[O-],C[NH+](CC=C)CC=C,,,254.2 36 | "['2-Methoxyethylethyldimethylaminium', 'Pentafluoroethyltrifluoroboronanion']",27,11,154.12688,106.98208,3.33E-10,2.94E-10,1.440679411,9.2,0,9.2,4,0,0,0.153846154,9,1,0,0,0,0,132.22,186.82,,2.5706,0.7291,10,26,0.373960989,0.40491266,0.096818241,0.59251259,56,68,-0.444977571,-0.378838891,0.10195537,0.558078119,22.15287925,8.438275689,10.17242419,1.980326526,[B-](C(C(F)(F)F)(F)F)(F)(F)F,CC[N+](C)(C)CCOC,,,240.2 37 | "['2-Methoxyethylethyldimethylaminium', 'Nonafluorobutyltrifluoroboronanion']",27,17,154.12688,160.40272,3.33E-10,3.37E-10,0.960874479,9.2,0,9.2,4,2,0.125,0.153846154,13,1,0,0,0,0,132.22,286.84,,3.8412,0.7291,16,26,0.373960989,0.40491266,0.229755308,0.42738297,56,104,-0.445066504,-0.378838891,0.10195537,0.554357427,22.15287925,8.438275689,28.93230879,12.79990578,[B-](C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)(F)F,CC[N+](C)(C)CCOC,,,245.2 38 | "['2-Methoxyethylethyldimethylaminium', 'tetrafluoroborate']",27,5,154.12688,52.80928,3.33E-10,2.33E-10,2.918556739,9.2,0,9.2,4,0,0,0.153846154,5,1,0,0,0,0,132.22,86.81,,1.3,0.7291,4,26,0.373960989,0.40491266,0.000465134,0.964604004,56,32,-0.41830328,-0.378838891,0.10195537,0.673213119,22.15287925,8.438275689,33.51749317,0.797392736,[B-](F)(F)(F)F,CC[N+](C)(C)CCOC,,,277.1 39 | "['(2-Ethylhexyl)(2-aminoethyl) ammonium', 'trifluoroacetate']",37,7,206.32256,71.1,3.67E-10,2.57E-10,2.901864416,39.7,40.1,79.8,8,0,0,0.222222222,5,1,0,2,0,10,173.32,113.02,,-0.7014,1.0343,6,36,0.370906535,0.220836045,0.116135149,0.424424397,74,42,-0.541726828,-0.356507899,0.34404452,0.430292217,31.75446035,26.35795916,0.000721469,0.000281707,C(=O)(C(F)(F)F)[O-],CCCCC(CC)CNCC[NH3+],,,286.05 40 | "['(2-Aminoethyl)hexylammonium', 'Bistriflylimide anion']",31,15,172.83472,156.65568,3.46E-10,3.34E-10,1.103277711,39.7,103,142.7,7,1,0.071428571,0.233333333,11,1,0,2,0,22,145.27,280.15,,0.9542,0.3982,14,30,0.71094917,0.173860286,0.339289976,0.33314104,62,92,-0.756650956,-0.3565079,0.34404452,0.518577958,15.57787303,27.9927851,8.871812634,5.562783403,C(F)(F)(F)S(=NS(=O)(=O)C(F)(F)F)(=O)[O-],CCCCCCNCC[NH3+],,,291.45 41 | "['1-ethyl-3-methyl-1H-imidazolium', 'bis(fluorosulfonyl)amide']",21,9,123.61856,99.25584,3.09E-10,2.87E-10,1.245453769,7.7,86,93.7,1,2,0.25,0.047619048,7,1,0,1,0,7,113.18,180.14,,-0.2113,-0.7347,8,21,0.438105072,0.284677331,0.31772153,0.44827335,46,56,-0.379312199,-0.32936075,0.354810325,0.241254649,20.67466132,41.03751663,3.839002313,1.623500041,[N-](S(=O)(=O)F)S(=O)(=O)F,CC[NH+]1CN(C=C1)C,,,263 42 | "['Diethylpropylammonium', 'trifluoromethanesulfonate']",26,8,144.33232,85.46112,3.25E-10,2.73E-10,1.688865299,4.4,65.6,70,4,0,0,0.16,6,0,0,1,0,6,116.22,149.07,,0.0514,0.3211,7,25,0.234046165,0.352244332,0.124401433,0.666378744,50,50,-0.741154773,-0.335402485,0.347599845,0.485234805,26.6188075,18.2898319,0.002308764,0.000795575,C(F)(F)(F)S(=O)(=O)[O-],CCC[NH+](CC)CC,,,259.1 43 | "['1-Dodecyl-4-methyl-1,2,4-triazolium', 'Bistriflylimide anion']",48,15,281.39376,156.65568,4.07E-10,3.34E-10,1.79625635,21.7,103,124.7,11,1,0.071428571,0.229166667,11,1,0,0,0,0,252.42,280.15,,0.9542,3.6285,14,48,0.742888841,0.127246975,0.339289976,0.33314104,104,92,-0.756650956,-0.240024179,0.264408542,0.518577958,14.65755859,31.72991742,8.871812634,5.562783403,C(F)(F)(F)S(=NS(=O)(=O)C(F)(F)F)(=O)[O-],CCCCCCCCCCCCN1C=[N+](C=N1)C,,,292.9 44 | "['1-Decyl-4-methyl-1,2,4-triazolium', 'Bistriflylimide anion']",42,15,247.82544,156.65568,3.90E-10,3.34E-10,1.581975451,21.7,103,124.7,9,1,0.071428571,0.214285714,11,1,0,0,0,0,224.37,280.15,,0.9542,2.8483,14,42,0.728433014,0.136032588,0.339289976,0.33314104,92,92,-0.756650956,-0.240024179,0.264408542,0.518577958,17.923251,35.48033494,8.871812634,5.562783403,C(F)(F)(F)S(=NS(=O)(=O)C(F)(F)F)(=O)[O-],CCCCCCCCCCN1C=[N+](C=N1)C,,,276.1 45 | "['Diethylmethylpropylaminium', 'Bistriflylimide anion']",29,15,161.49888,156.65568,3.38E-10,3.34E-10,1.030916211,0,103,103,4,1,0.071428571,0.142857143,11,0,0,0,0,0,130.25,280.15,,0.9542,1.8828,14,28,0.17303535,0.491443641,0.339289976,0.33314104,56,92,-0.756650956,-0.326509956,0.092396831,0.518577958,33.2169595,16.00059112,8.871812634,5.562783403,C(F)(F)(F)S(=NS(=O)(=O)C(F)(F)F)(=O)[O-],CCC[N+](C)(CC)CC,,,287.1 46 | "['Butyldiethylmethylaminium', 'Trifluoromethyltrifluoroboronanion']",32,8,178.23632,80.38432,3.49E-10,2.68E-10,2.217302081,0,0,0,5,0,0,0.161290323,7,0,0,0,0,0,144.28,136.81,,1.9353,2.2729,7,31,0.302516122,0.401633732,0.063285513,0.716335521,62,50,-0.443340498,-0.32650132,0.092407585,0.583149963,23.91235448,14.48548737,10.16033741,1.740006047,[B-](C(F)(F)F)(F)(F)F,CCCC[N+](C)(CC)CC,,,270.1 47 | "['Butyldiethylmethylaminium', 'Pentafluoroethyltrifluoroboronanion']",32,11,178.23632,106.98208,3.49E-10,2.94E-10,1.666039023,0,0,0,5,0,0,0.161290323,9,0,0,0,0,0,144.28,186.82,,2.5706,2.2729,10,31,0.302516122,0.401633732,0.096818241,0.59251259,62,68,-0.444977571,-0.32650132,0.092407585,0.558078119,23.91235448,14.48548737,10.17242419,1.980326526,[B-](C(C(F)(F)F)(F)F)(F)(F)F,CCCC[N+](C)(CC)CC,,,288.1 48 | "['Butyldiethylmethylaminium', 'Bistriflylimide anion']",32,15,178.23632,156.65568,3.49E-10,3.34E-10,1.137758427,0,103,103,5,1,0.071428571,0.161290323,11,0,0,0,0,0,144.28,280.15,,0.9542,2.2729,14,31,0.302516122,0.401633732,0.339289976,0.33314104,62,92,-0.756650956,-0.32650132,0.092407585,0.518577958,23.91235448,14.48548737,8.871812634,5.562783403,C(F)(F)(F)S(=NS(=O)(=O)C(F)(F)F)(=O)[O-],CCCC[N+](C)(CC)CC,,,283.4 49 | "['Ethyldimethylpentylaminium', 'Bistriflylimide anion']",32,15,178.38384,156.65568,3.49E-10,3.34E-10,1.13870011,0,103,103,5,1,0.071428571,0.161290323,11,0,0,0,0,0,144.28,280.15,,0.9542,2.2729,14,31,0.476811905,0.334365824,0.339289976,0.33314104,62,92,-0.756650956,-0.32870777,0.092399262,0.518577958,16.77784165,14.53939751,8.871812634,5.562783403,C(F)(F)(F)S(=NS(=O)(=O)C(F)(F)F)(=O)[O-],CCCCC[N+](C)(C)CC,,,266.7 50 | "['1-butyl-3-methylimidazolium', 'Cyanoiminomethylideneazanide']",25,5,151.30032,58.5632,3.31E-10,2.41E-10,2.583539151,8.8,37.2,46,3,0,0,0.12,3,0,0,0,0,0,139.22,66.04,,0.21078,1.1127,4,25,0.559130993,0.238336992,0.668738707,1.03E-13,56,24,-0.421522061,-0.239533996,0.243028824,0.092473943,19.46862464,34.54799216,9.63E-05,222.9281574,C(=[N-])=NC#N,CCCCN1C=C[N+](=C1)C,,,267.1 51 | "['Propyldimethylaminium', 'trifluoromethanesulfonate']",20,8,110.93904,85.46112,2.98E-10,2.73E-10,1.298122936,4.4,65.6,70,2,0,0,0.105263158,6,0,0,1,0,6,88.17,149.07,,0.0514,-0.4591,7,19,0.392168077,0.372140053,0.124401433,0.666378744,38,50,-0.741154773,-0.339817826,0.347146835,0.485234805,23.94438469,25.93847476,0.002308764,0.000795575,C(F)(F)(F)S(=O)(=O)[O-],CCC[NH+](C)C,,,293.1 52 | "['Dimethyl(prop-2-enyl)azanium', 'trifluoromethanesulfonate']",18,8,105.39376,85.46112,2.93E-10,2.73E-10,1.233236354,4.4,65.6,70,2,0,0,0.117647059,6,0,0,1,0,6,86.16,149.07,,0.0514,-0.6831,7,17,0.372666755,0.388411352,0.124401433,0.666378744,36,50,-0.741154773,-0.33656689,0.347420663,0.485234805,17.55769367,18.57351642,0.002308764,0.000795575,C(F)(F)(F)S(=O)(=O)[O-],C[NH+](C)CC=C,,,289.1 53 | "['1-ethyl-2-methylpyridinium', 'Bistriflylimide anion']",21,15,131.94704,156.65568,3.16E-10,3.34E-10,0.842274216,3.9,103,106.9,1,1,0.071428571,0.047619048,11,0,0,0,0,0,122.19,280.15,,0.9542,1.30242,14,21,0.247271338,0.211512538,0.339289976,0.33314104,48,92,-0.756650956,-0.203021283,0.177681179,0.518577958,0.00070807,0.001419146,8.871812634,5.562783403,C(F)(F)(F)S(=NS(=O)(=O)C(F)(F)F)(=O)[O-],CC[N+]1=CC=CC=C1C,,,289 54 | "['2-Methoxyethylethyldimethylaminium', 'Trifluoromethyltrifluoroboronanion']",27,8,154.12688,80.38432,3.33E-10,2.68E-10,1.917374931,9.2,0,9.2,4,0,0,0.153846154,7,1,0,0,0,0,132.22,136.81,,1.9353,0.7291,7,26,0.373960989,0.40491266,0.063285513,0.716335521,56,50,-0.443340498,-0.378838891,0.10195537,0.583149963,22.15287925,8.438275689,10.16033741,1.740006047,[B-](C(F)(F)F)(F)(F)F,CC[N+](C)(C)CCOC,,,281.1 55 | "['1-methyl-1-propylpyrrolidinium', 'Bistriflylimide anion']",27,15,150.8672,156.65568,3.30E-10,3.34E-10,0.963049664,0,103,103,2,1,0.071428571,0.074074074,11,0,0,0,0,0,128.24,280.15,,0.9542,1.6368,14,27,0.297039836,0.477863728,0.339289976,0.33314104,54,92,-0.756650956,-0.326046019,0.092412051,0.518577958,25.94801348,6.388319335,8.871812634,5.562783403,C(F)(F)(F)S(=NS(=O)(=O)C(F)(F)F)(=O)[O-],CCC[N+]1(CCCC1)C,,,285.1 56 | "['1-ethylimidazolium', 'Bistriflylimide anion']",16,15,100.7624,156.65568,2.89E-10,3.34E-10,0.643209362,19.7,103,122.7,1,1,0.071428571,0.0625,11,0,0,1,0,11,97.14,280.15,,0.9542,0.3221,14,16,0.426847355,0.268563085,0.339289976,0.33314104,38,92,-0.756650956,-0.250222239,0.310964625,0.518577958,0.000245468,0.000504188,8.871812634,5.562783403,C(F)(F)(F)S(=NS(=O)(=O)C(F)(F)F)(=O)[O-],CC[N+]1=CNC=C1,,,279.1 57 | "['1,3-dimethylimidazolium', 'acetate']",16,7,100.77824,54.37024,2.89E-10,2.35E-10,1.85355518,8.8,40.1,48.9,0,0,0,0,2,0,0,0,0,0,97.14,59.04,,-1.2438,-0.1504,6,16,0.451223597,0.10451635,0.225693969,0.338113925,38,24,-0.550477028,-0.239541307,0.242805372,0.038278599,0.006460285,0.003661555,0.00110659,0.008681089,CC(=O)[O-],CN1C=C[N+](=C1)C,,,311.1 58 | "['1-hexyl-1-methylpyrrolidinium', 'Bistriflylimide anion']",36,15,201.22976,156.65568,3.64E-10,3.34E-10,1.284535358,0,103,103,5,1,0.071428571,0.138888889,11,0,0,0,0,0,170.31,280.15,,0.9542,2.8071,14,36,0.584671958,0.276558853,0.339289976,0.33314104,72,92,-0.756650956,-0.326037234,0.092412052,0.518577958,17.10243159,17.40619287,8.871812634,5.562783403,C(F)(F)(F)S(=NS(=O)(=O)C(F)(F)F)(=O)[O-],CCCCCC[N+]1(CCCC1)C,,,277.35 59 | "['1-methyl-3-octylimidazolium', 'Bistriflylimide anion']",37,15,218.50176,156.65568,3.74E-10,3.34E-10,1.394789898,8.8,103,111.8,7,1,0.071428571,0.189189189,11,0,0,0,0,0,195.32,280.15,,0.9542,2.6731,14,37,0.706938469,0.161794614,0.339289976,0.33314104,80,92,-0.756650956,-0.239533996,0.243028826,0.518577958,17.92147459,29.25900689,8.871812634,5.562783403,C(F)(F)(F)S(=NS(=O)(=O)C(F)(F)F)(=O)[O-],CCCCCCCCN1C=C[N+](=C1)C,,,249.81 60 | "['1-hexyl-3-methylimidazolium', 'Bistriflylimide anion']",31,15,184.92224,156.65568,3.53E-10,3.34E-10,1.180437505,8.8,103,111.8,5,1,0.071428571,0.161290323,11,0,0,0,0,0,167.27,280.15,,0.9542,1.8929,14,31,0.629024507,0.207415227,0.339289976,0.33314104,68,92,-0.756650956,-0.239533996,0.243028826,0.518577958,19.34390732,30.54671449,8.871812634,5.562783403,C(F)(F)(F)S(=NS(=O)(=O)C(F)(F)F)(=O)[O-],CCCCCCN1C=C[N+](=C1)C,,,272.11 61 | "['1-methyl-1-propylpyrrolidinium', 'Cyanoiminomethylideneazanide']",27,5,150.8672,58.5632,3.30E-10,2.41E-10,2.57614338,0,37.2,37.2,2,0,0,0.074074074,3,0,0,0,0,0,128.24,66.04,,0.21078,1.6368,4,27,0.297039836,0.477863728,0.668738707,1.03E-13,54,24,-0.421522061,-0.326046019,0.092412051,0.092473943,25.94801348,6.388319335,9.63E-05,222.9281574,C(=[N-])=NC#N,CCC[N+]1(CCCC1)C,,,256.1 62 | "['1-ethylpyridinium', 'Bistriflylimide anion']",18,15,115.37264,156.65568,3.02E-10,3.34E-10,0.736472753,3.9,103,106.9,1,1,0.071428571,0.055555556,11,0,0,0,0,0,108.16,280.15,,0.9542,0.994,14,18,0.39116295,0.219594124,0.339289976,0.33314104,42,92,-0.756650956,-0.20541497,0.168256311,0.518577958,0.00025673,0.000537936,8.871812634,5.562783403,C(F)(F)(F)S(=NS(=O)(=O)C(F)(F)F)(=O)[O-],CC[N+]1=CC=CC=C1,,,305.1 63 | "['trihexyl(tetradecyl)phosphonium', 'Bistriflylimide anion']",101,15,572.63504,156.65568,5.15E-10,3.34E-10,3.655373619,0,103,103,28,1,0.071428571,0.28,11,0,0,0,0,0,483.9,280.15,,0.9542,12.446,14,100,0.429719224,0.253572147,0.339289976,0.33314104,200,92,-0.756650956,-0.065382383,0.070831538,0.518577958,24.35047752,36.29769907,8.871812634,5.562783403,C(F)(F)(F)S(=NS(=O)(=O)C(F)(F)F)(=O)[O-],CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC,,,306.1 64 | "['1-methyl-1-propylpyrrolidinium', 'bis(fluorosulfonyl)amide']",27,9,150.8672,99.25584,3.30E-10,2.87E-10,1.519983106,0,86,86,2,2,0.25,0.074074074,7,0,0,0,0,0,128.24,180.14,,-0.2113,1.6368,8,27,0.297039836,0.477863728,0.31772153,0.44827335,54,56,-0.379312199,-0.326046019,0.092412051,0.241254649,25.94801348,6.388319335,3.839002313,1.623500041,[N-](S(=O)(=O)F)S(=O)(=O)F,CCC[N+]1(CCCC1)C,,,269 65 | "['1,3-dimethylimidazolium', 'Bistriflylimide anion']",16,15,100.77824,156.65568,2.89E-10,3.34E-10,0.643310476,8.8,103,111.8,0,1,0.071428571,0,11,0,0,0,0,0,97.14,280.15,,0.9542,-0.1504,14,16,0.451223597,0.10451635,0.339289976,0.33314104,38,92,-0.756650956,-0.239541307,0.242805372,0.518577958,0.006460285,0.003661555,8.871812634,5.562783403,C(F)(F)(F)S(=NS(=O)(=O)C(F)(F)F)(=O)[O-],CN1C=C[N+](=C1)C,,,299.1 66 | "['Octyltriethylaminium', 'Bistriflylimide anion']",47,15,262.01504,156.65568,3.97E-10,3.34E-10,1.672553718,0,103,103,10,1,0.071428571,0.217391304,11,0,0,0,0,0,214.41,280.15,,0.9542,4.2234,14,46,0.581635944,0.258804482,0.339289976,0.33314104,92,92,-0.756650956,-0.324295026,0.092416275,0.518577958,12.505508,22.83857243,8.871812634,5.562783403,C(F)(F)(F)S(=NS(=O)(=O)C(F)(F)F)(=O)[O-],CCCCCCCC[N+](CC)(CC)CC,,,287.1 67 | "['1-butyl-2,3-dimethylimidazolium', 'tetrafluoroborate']",28,5,167.98576,52.80928,3.42E-10,2.33E-10,3.180989402,8.8,0,8.8,3,0,0,0.107142857,5,0,0,0,0,0,153.24,86.81,,1.3,1.42112,4,28,0.458284998,0.259363006,0.000465134,0.964604004,62,32,-0.41830328,-0.2371895,0.252505903,0.673213119,22.26945044,39.65319169,33.51749317,0.797392736,[B-](F)(F)(F)F,CCCCN1C=C[N+](=C1C)C,,,311.1 68 | "['1-ethyl-4-methylpyridinium', 'Bistriflylimide anion']",21,15,132.33344,156.65568,3.16E-10,3.34E-10,0.844740772,3.9,103,106.9,1,1,0.071428571,0.047619048,11,0,0,0,0,0,122.19,280.15,,0.9542,1.30242,14,21,0.524181048,0.181819826,0.339289976,0.33314104,48,92,-0.756650956,-0.205393862,0.168522398,0.518577958,0.090222609,0.22662269,8.871812634,5.562783403,C(F)(F)(F)S(=NS(=O)(=O)C(F)(F)F)(=O)[O-],CC[N+]1=CC=C(C=C1)C,,,289 69 | "['1-hexylpyridinium', 'Bistriflylimide anion']",30,15,182.52592,156.65568,3.52E-10,3.34E-10,1.165140772,3.9,103,106.9,5,1,0.071428571,0.166666667,11,0,0,0,0,0,164.27,280.15,,0.9542,2.5544,14,30,0.641448866,0.20717884,0.339289976,0.33314104,66,92,-0.756650956,-0.205125682,0.16826945,0.518577958,20.66500497,31.94800784,8.871812634,5.562783403,C(F)(F)(F)S(=NS(=O)(=O)C(F)(F)F)(=O)[O-],CCCCCC[N+]1=CC=CC=C1,,,276.4 70 | "['1-ethyl-3-methylimidazolium', 'octyl sulfate']",19,30,117.80448,194.4072,3.04E-10,3.59E-10,0.60596768,8.8,74.8,83.6,1,7,0.24137931,0.052631579,4,0,0,0,0,0,111.17,209.29,,1.8237,0.3325,29,19,0.46990524,0.21550037,0.73708367,0.184145415,44,80,-0.725519272,-0.239534146,0.243018699,0.21713391,0.004315927,0.004875214,12.07623653,29.50438175,CCCCCCCCOS(=O)(=O)[O-],CCN1C=C[N+](=C1)C,,,283 71 | "['1-butyl-1-methylpyrrolidinium', 'Cyanoiminomethylideneazanide']",30,5,167.69648,58.5632,3.42E-10,2.41E-10,2.863512923,0,37.2,37.2,3,0,0,0.1,3,0,0,0,0,0,142.26,66.04,,0.21078,2.0269,4,30,0.423880989,0.390698519,0.668738707,1.03E-13,60,24,-0.421522061,-0.326037383,0.092412052,0.092473943,20.05939441,8.605391747,9.63E-05,222.9281574,C(=[N-])=NC#N,CCCC[N+]1(CCCC1)C,,,228 72 | "['1-butyl-4-methylpyridinium', 'Bistriflylimide anion']",27,15,165.70752,156.65568,3.41E-10,3.34E-10,1.057781754,3.9,103,106.9,3,1,0.071428571,0.111111111,11,0,0,0,0,0,150.24,280.15,,0.9542,2.08262,14,27,0.614618219,0.206526867,0.339289976,0.33314104,60,92,-0.756650956,-0.205104765,0.168535535,0.518577958,16.34836364,35.96014733,8.871812634,5.562783403,C(F)(F)(F)S(=NS(=O)(=O)C(F)(F)F)(=O)[O-],CCCC[N+]1=CC=C(C=C1)C,,,291.4 73 | "['Triethyl-n-hexylammonium', 'Bistriflylimide anion']",41,15,228.47424,156.65568,3.79E-10,3.34E-10,1.45844849,0,103,103,8,1,0.071428571,0.2,11,0,0,0,0,0,186.36,280.15,,0.9542,3.4432,14,40,0.448450576,0.340433821,0.339289976,0.33314104,80,92,-0.756650956,-0.324295026,0.092416275,0.518577958,16.37910803,18.43134537,8.871812634,5.562783403,C(F)(F)(F)S(=NS(=O)(=O)C(F)(F)F)(=O)[O-],CCCCCC[N+](CC)(CC)CC,,,293.1 74 | "['1-ethyl-3-methyl-1H-imidazolium', 'tricyanomethanide']",21,7,123.61856,81.77344,3.09E-10,2.69E-10,1.511720187,7.7,48.6,56.3,1,0,0,0.047619048,3,1,0,1,0,3,113.18,90.06,,0.19906,-0.7347,6,21,0.438105072,0.284677331,0.250000104,1.20E-12,46,32,-0.761575212,-0.32936075,0.354810325,0.148110216,20.67466132,41.03751663,1.03E-07,190.9224561,C(=C(C#N)C#N)=[N-],CC[NH+]1CN(C=C1)C,,,274.9 -------------------------------------------------------------------------------- /CBE660/Data/Solvents.xlsx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/zavalab/Tutorials/3e45f4c61ba5f295679632dbe5c27c63f1414107/CBE660/Data/Solvents.xlsx -------------------------------------------------------------------------------- /CBE660/Data/brains.pickle: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/zavalab/Tutorials/3e45f4c61ba5f295679632dbe5c27c63f1414107/CBE660/Data/brains.pickle -------------------------------------------------------------------------------- /CBE660/Data/protein_3l9j.csv: -------------------------------------------------------------------------------- 1 | 4.688499999999999801e+01,5.358100000000000307e+01,2.619600000000000151e+01 2 | 4.710000000000000142e+01,5.211399999999999721e+01,2.591000000000000014e+01 3 | 4.715400000000000347e+01,5.118099999999999739e+01,2.715200000000000102e+01 4 | 4.733500000000000085e+01,4.995600000000000307e+01,2.700900000000000034e+01 5 | 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5.711999999999999744e+00,6.619599999999999795e+01,-1.242699999999999960e+01 1993 | 4.679999999999999716e+00,6.661400000000000432e+01,-1.194699999999999918e+01 1994 | 7.391000000000000014e+00,6.795799999999999841e+01,-1.290199999999999925e+01 1995 | 8.210000000000000853e+00,6.865200000000000102e+01,-1.397600000000000087e+01 1996 | 9.124000000000000554e+00,6.968600000000000705e+01,-1.339199999999999946e+01 1997 | 1.022600000000000087e+01,6.998399999999999466e+01,-1.431300000000000061e+01 1998 | 1.149499999999999922e+01,7.016400000000000148e+01,-1.392300000000000004e+01 1999 | 1.183300000000000018e+01,7.003400000000000603e+01,-1.262599999999999945e+01 2000 | 1.243800000000000061e+01,7.044499999999999318e+01,-1.482199999999999918e+01 2001 | 6.270999999999999908e+00,6.504800000000000182e+01,-1.206600000000000072e+01 2002 | 5.676000000000000156e+00,6.420399999999999352e+01,-1.105199999999999960e+01 2003 | 6.666000000000000369e+00,6.407399999999999807e+01,-9.893000000000000682e+00 2004 | 7.833999999999999631e+00,6.375300000000000011e+01,-1.011299999999999955e+01 2005 | 5.373000000000000220e+00,6.282900000000000063e+01,-1.163499999999999979e+01 2006 | 4.415000000000000036e+00,6.276299999999999812e+01,-1.282399999999999984e+01 2007 | 4.500000000000000000e+00,6.140100000000000335e+01,-1.349300000000000033e+01 2008 | 2.962000000000000188e+00,6.306300000000000239e+01,-1.236299999999999955e+01 2009 | 6.211000000000000298e+00,6.432200000000000273e+01,-8.666000000000000369e+00 2010 | 7.120000000000000107e+00,6.413100000000000023e+01,-7.525000000000000355e+00 2011 | 6.551999999999999602e+00,6.305799999999999983e+01,-6.642999999999999794e+00 2012 | 5.352000000000000313e+00,6.293900000000000006e+01,-6.562999999999999723e+00 2013 | 7.309000000000000163e+00,6.542300000000000182e+01,-6.748999999999999666e+00 2014 | 6.065999999999999837e+00,6.579099999999999682e+01,-6.216000000000000192e+00 2015 | 7.403999999999999915e+00,6.225500000000000256e+01,-6.000000000000000000e+00 2016 | 6.929999999999999716e+00,6.124000000000000199e+01,-5.075999999999999623e+00 2017 | 7.650000000000000355e+00,6.160300000000000153e+01,-3.789000000000000146e+00 2018 | 8.862000000000000099e+00,6.152600000000000335e+01,-3.751999999999999780e+00 2019 | 7.326999999999999957e+00,5.983200000000000074e+01,-5.565999999999999837e+00 2020 | 6.911999999999999922e+00,6.205199999999999960e+01,-2.778000000000000025e+00 2021 | 7.527000000000000135e+00,6.270600000000000307e+01,-1.620999999999999996e+00 2022 | 7.032000000000000028e+00,6.205700000000000216e+01,-3.609999999999999876e-01 2023 | 5.937999999999999723e+00,6.148799999999999955e+01,-3.489999999999999769e-01 2024 | 7.169999999999999929e+00,6.421099999999999852e+01,-1.550999999999999934e+00 2025 | 7.613999999999999879e+00,6.498499999999999943e+01,-2.785000000000000142e+00 2026 | 7.100999999999999979e+00,6.640600000000000591e+01,-2.775999999999999801e+00 2027 | 7.296999999999999709e+00,6.710099999999999909e+01,-1.794000000000000039e+00 2028 | 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1.049399999999999977e+01,6.613899999999999579e+01,3.936999999999999833e+00 2449 | 2.041900000000000048e+01,5.089900000000000091e+01,-6.280000000000000249e+00 2450 | 1.659400000000000119e+01,4.788300000000000267e+01,3.137300000000000111e+01 2451 | 1.971300000000000097e+01,5.060399999999999920e+01,7.616999999999999993e+00 2452 | 1.837699999999999889e+01,6.812000000000000455e+01,-1.152100000000000080e+01 2453 | 4.500000000000000000e+00,7.401900000000000546e+01,-7.442999999999999616e+00 2454 | -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 1 | # Tutorials 2 | 3 | This repository contains tutorial scripts for applications of math and computation in chemical engineering 4 | 5 | ## CBE660 6 | 7 | This subfolder contains Python tutorials as Jupyter notebooks originally used in the class "CBE660: Intermediate Problems of Chemical Engineering"; this is an advanced mathematics and computation course taught in the Department of Chemical and Biological Engineering (CBE) at the University of Wisconsin-Madison. The tutorials cover diverse techniques from data analysis and machine learning. 8 | 9 | Each Jupyter notebook includes a link to Google Colab. 10 | --------------------------------------------------------------------------------