Help us understand the problem. What is going on with this article?

ケモインフォマティクスツール "Mordred"とは?

はじめに

初心者が書いてます。暖かい目で見てください。

Mordredとは?

前回記事でも書いたECFPなどの分子記述子を求める手法は数ある特徴量抽出法の一つです。今回紹介するMordredはその分子記述計算手法を何種類もまとめたケモインフォマティクスツールというものです。

他にもDragon、cinfony、PaDEL-descriptor、Chemopyもそのようなケモインフォマティクスツールとして有名です。しかし、それらは、欠点(計算量・ミスタイプ・特徴量の数が少ない/網羅してないなど)があるようです。

Mordredはそれを解消したものとされており、何より国内製ということで気になったので、触ってみました。

参考 https://jcheminf.biomedcentral.com/articles/10.1186/s13321-018-0258-y

とりあえず実装してみた。

conda環境が楽だと思います。
また、rdkitが必要です。

conda install -c rdkit -c mordred-descriptor mordred

今回はSMILESを使ってベンゼンの計算を行います。
実装プログラムは以下の通りです。

from rdkit import Chem
from mordred import Calculator,descriptors

mols=Chem.MolFromSmiles('c1ccccc1')
#Mordred descriptor calc
calc=Calculator(descriptors,ignore_3D=True)

print(calc(mols))

出力は以下の通りです。

Result({
'ABC': 4.242640687119286, 'ABCGG': 3.9999999999999996, 'nAcid': 0, 'nBase': 0, 'SpAbs_A': 7.9999999999999964, 'SpMax_A': 1.9999999999999998, 'SpDiam_A': 3.999999999999999, 'SpAD_A': 7.9999999999999964, 'SpMAD_A': 1.3333333333333328, 'LogEE_A': 2.6876239260352994, 'VE1_A': 2.449489742783178, 'VE2_A': 0.40824829046386296, 'VE3_A': 0.38505411084803687, 'VR1_A': 14.696938456699067, 'VR2_A': 2.449489742783178, 'VR3_A': 2.1768135800760917, 'nAromAtom': 6, 'nAromBond': 6, 'nAtom': 12, 'nHeavyAtom': 6, 'nSpiro': 0, 'nBridgehead': 0, 'nHetero': 0, 'nH': 6, 'nB': 0, 'nC': 6, 'nN': 0, 'nO': 0, 'nS': 0, 'nP': 0, 'nF': 0, 'nCl': 0, 'nBr': 0, 'nI': 0, 'nX': 0, 'ATS0dv': 54.0, 'ATS1dv': 54.0, 'ATS2dv': 54.0, 'ATS3dv': 27.0, 'ATS4dv': 0.0, 'ATS5dv': 0.0, 'ATS6dv': 0.0, 'ATS7dv': 0.0, 'ATS8dv': 0.0, 'ATS0d': 30.0, 'ATS1d': 36.0, 'ATS2d': 48.0, 'ATS3d': 42.0, 'ATS4d': 18.0, 'ATS5d': 3.0, 'ATS6d': 0.0, 'ATS7d': 0.0, 'ATS8d': 0.0, 'ATS0s': 30.0, 'ATS1s': 36.0, 'ATS2s': 48.0, 'ATS3s': 42.0, 'ATS4s': 18.0, 'ATS5s': 3.0, 'ATS6s': 0.0, 'ATS7s': 0.0, 'ATS8s': 0.0, 'ATS0Z': 222.0, 'ATS1Z': 252.0, 'ATS2Z': 288.0, 'ATS3Z': 186.0, 'ATS4Z': 42.0, 'ATS5Z': 3.0, 'ATS6Z': 0.0, 'ATS7Z': 0.0, 'ATS8Z': 0.0, 'ATS0m': 871.68111, 'ATS1m': 938.2272539999998, 'ATS2m': 1010.8697819999998, 'ATS3m': 584.1738029999999, 'ATS4m': 78.73891199999998, 'ATS5m': 3.0481920000000002, 'ATS6m': 0.0, 'ATS7m': 0.0, 'ATS8m': 0.0, 'ATS0v': 2727.6038770815603, 'ATS1v': 3229.52110871909, 'ATS2v': 3917.9408069422016, 'ATS3v': 2833.8925682797944, 'ATS4v': 874.9221648086933, 'ATS5v': 93.25123329279079, 'ATS6v': 0.0, 'ATS7v': 0.0, 'ATS8v': 0.0, 'ATS0se': 85.55387999999999, 'ATS1se': 87.94888799999998, 'ATS2se': 130.65468, 'ATS3se': 148.34391599999998, 'ATS4se': 83.01657599999999, 'ATS5se': 20.155392, 'ATS6se': 0.0, 'ATS7se': 0.0, 'ATS8se': 0.0, 'ATS0pe': 68.055, 'ATS1pe': 72.675, 'ATS2pe': 106.33500000000001, 'ATS3pe': 115.8675, 'ATS4pe': 62.7, 'ATS5pe': 14.520000000000003, 'ATS6pe': 0.0, 'ATS7pe': 0.0, 'ATS8pe': 0.0, 'ATS0are': 66.54, 'ATS1are': 70.5, 'ATS2are': 103.5, 'ATS3are': 113.78999999999999, 'ATS4are': 62.040000000000006, 'ATS5are': 14.520000000000003, 'ATS6are': 0.0, 'ATS7are': 0.0, 'ATS8are': 0.0, 'ATS0p': 19.401077429093995, 'ATS1p': 23.41466586, 'ATS2p': 30.09593172, 'ATS3p': 24.396909149094, 'ATS4p': 9.348943289093999, 'ATS5p': 1.3338387145469999, 'ATS6p': 0.0, 'ATS7p': 0.0, 'ATS8p': 0.0, 'ATS0i': 1870.2720486854942, 'ATS1i': 1679.5014228174002, 'ATS2i': 2598.2367090948005, 'ATS3i': 3327.3595529702943, 'ATS4i': 2028.2411984228938, 'ATS5i': 554.7529560727469, 'ATS6i': 0.0, 'ATS7i': 0.0, 'ATS8i': 0.0, 'AATS0dv': 4.5, 'AATS1dv': 4.5, 'AATS2dv': 3.0, 'AATS3dv': 1.2857142857142858, 'AATS4dv': 0.0, 'AATS5dv': 0.0, 'AATS6dv': invalid value encountered in double_scalars (AATS6dv/GSum6_prop), 'AATS7dv': invalid value encountered in double_scalars (AATS7dv/GSum7_prop), 'AATS8dv': invalid value encountered in double_scalars (AATS8dv/GSum8_prop), 'AATS0d': 2.5, 'AATS1d': 3.0, 'AATS2d': 2.6666666666666665, 'AATS3d': 2.0, 'AATS4d': 1.5, 'AATS5d': 1.0, 'AATS6d': invalid value encountered in double_scalars (AATS6d), 'AATS7d': invalid value encountered in double_scalars (AATS7d), 'AATS8d': invalid value encountered in double_scalars (AATS8d), 'AATS0s': 2.5, 'AATS1s': 3.0, 'AATS2s': 2.6666666666666665, 'AATS3s': 2.0, 'AATS4s': 1.5, 'AATS5s': 1.0, 'AATS6s': invalid value encountered in double_scalars (AATS6s), 'AATS7s': invalid value encountered in double_scalars (AATS7s), 'AATS8s': invalid value encountered in double_scalars (AATS8s), 'AATS0Z': 18.5, 'AATS1Z': 21.0, 'AATS2Z': 16.0, 'AATS3Z': 8.857142857142858, 'AATS4Z': 3.5, 'AATS5Z': 1.0, 'AATS6Z': invalid value encountered in double_scalars (AATS6Z), 'AATS7Z': invalid value encountered in double_scalars (AATS7Z), 'AATS8Z': invalid value encountered in double_scalars (AATS8Z), 'AATS0m': 72.6400925, 'AATS1m': 78.18560449999998, 'AATS2m': 56.15943233333332, 'AATS3m': 27.817800142857138, 'AATS4m': 6.561575999999999, 'AATS5m': 1.016064, 'AATS6m': invalid value encountered in double_scalars (AATS6m), 'AATS7m': invalid value encountered in double_scalars (AATS7m), 'AATS8m': invalid value encountered in double_scalars (AATS8m), 'AATS0v': 227.30032309013004, 'AATS1v': 269.12675905992415, 'AATS2v': 217.66337816345563, 'AATS3v': 134.9472651561807, 'AATS4v': 72.91018040072444, 'AATS5v': 31.083744430930263, 'AATS6v': invalid value encountered in double_scalars (AATS6v), 'AATS7v': invalid value encountered in double_scalars (AATS7v), 'AATS8v': invalid value encountered in double_scalars (AATS8v), 'AATS0se': 7.12949, 'AATS1se': 7.3290739999999985, 'AATS2se': 7.258593333333334, 'AATS3se': 7.063995999999999, 'AATS4se': 6.918047999999999, 'AATS5se': 6.718464, 'AATS6se': invalid value encountered in double_scalars (AATS6se), 'AATS7se': invalid value encountered in double_scalars (AATS7se), 'AATS8se': invalid value encountered in double_scalars (AATS8se), 'AATS0pe': 5.671250000000001, 'AATS1pe': 6.0562499999999995, 'AATS2pe': 5.907500000000001, 'AATS3pe': 5.5175, 'AATS4pe': 5.2250000000000005, 'AATS5pe': 4.840000000000001, 'AATS6pe': invalid value encountered in double_scalars (AATS6pe), 'AATS7pe': invalid value encountered in double_scalars (AATS7pe), 'AATS8pe': invalid value encountered in double_scalars (AATS8pe), 'AATS0are': 5.545000000000001, 'AATS1are': 5.875, 'AATS2are': 5.75, 'AATS3are': 5.418571428571428, 'AATS4are': 5.170000000000001, 'AATS5are': 4.840000000000001, 'AATS6are': invalid value encountered in double_scalars (AATS6are), 'AATS7are': invalid value encountered in double_scalars (AATS7are), 'AATS8are': invalid value encountered in double_scalars (AATS8are), 'AATS0p': 1.6167564524244995, 'AATS1p': 1.951222155, 'AATS2p': 1.6719962066666667, 'AATS3p': 1.1617575785282857, 'AATS4p': 0.7790786074244999, 'AATS5p': 0.44461290484899996, 'AATS6p': invalid value encountered in double_scalars (AATS6p), 'AATS7p': invalid value encountered in double_scalars (AATS7p), 'AATS8p': invalid value encountered in double_scalars (AATS8p), 'AATS0i': 155.85600405712452, 'AATS1i': 139.95845190145002, 'AATS2i': 144.34648383860002, 'AATS3i': 158.44569299858546, 'AATS4i': 169.02009986857448, 'AATS5i': 184.91765202424895, 'AATS6i': invalid value encountered in double_scalars (AATS6i), 'AATS7i': invalid value encountered in double_scalars (AATS7i), 'AATS8i': invalid value encountered in double_scalars (AATS8i), 'ATSC0c': 0.04652849888693349, 'ATSC1c': 0.0, 'ATSC2c': -0.02326424944346675, 'ATSC3c': -0.011632124721733375, 'ATSC4c': 0.0, 'ATSC5c': 0.011632124721733375, 'ATSC6c': 0.0, 'ATSC7c': 0.0, 'ATSC8c': 0.0, 'ATSC0dv': 27.0, 'ATSC1dv': 0.0, 'ATSC2dv': -13.5, 'ATSC3dv': -6.75, 'ATSC4dv': 0.0, 'ATSC5dv': 6.75, 'ATSC6dv': 0.0, 'ATSC7dv': 0.0, 'ATSC8dv': 0.0, 'ATSC0d': 3.0, 'ATSC1d': 0.0, 'ATSC2d': -1.5, 'ATSC3d': -0.75, 'ATSC4d': 0.0, 'ATSC5d': 0.75, 'ATSC6d': 0.0, 'ATSC7d': 0.0, 'ATSC8d': 0.0, 'ATSC0s': 3.0, 'ATSC1s': 0.0, 'ATSC2s': -1.5, 'ATSC3s': -0.75, 'ATSC4s': 0.0, 'ATSC5s': 0.75, 'ATSC6s': 0.0, 'ATSC7s': 0.0, 'ATSC8s': 0.0, 'ATSC0Z': 75.0, 'ATSC1Z': 0.0, 'ATSC2Z': -37.5, 'ATSC3Z': -18.75, 'ATSC4Z': 0.0, 'ATSC5Z': 18.75, 'ATSC6Z': 0.0, 'ATSC7Z': 0.0, 'ATSC8Z': 0.0, 'ATSC0m': 363.1980269999999, 'ATSC1m': 8.526512829121202e-14, 'ATSC2m': -181.5990134999999, 'ATSC3m': -90.79950675000003, 'ATSC4m': -8.526512829121202e-14, 'ATSC5m': 90.79950674999995, 'ATSC6m': 0.0, 'ATSC7m': 0.0, 'ATSC8m': 0.0, 'ATSC0v': 675.382240317668, 'ATSC1v': 0.0, 'ATSC2v': -337.691120158834, 'ATSC3v': -168.845560079417, 'ATSC4v': 0.0, 'ATSC5v': 168.845560079417, 'ATSC6v': 0.0, 'ATSC7v': 0.0, 'ATSC8v': 0.0, 'ATSC0se': 0.0711479999999999, 'ATSC1se': 0.0, 'ATSC2se': -0.03557399999999996, 'ATSC3se': -0.01778699999999998, 'ATSC4se': 0.0, 'ATSC5se': 0.01778699999999998, 'ATSC6se': 0.0, 'ATSC7se': 0.0, 'ATSC8se': 0.0, 'ATSC0pe': 0.36749999999999927, 'ATSC1pe': 9.367506770274758e-16, 'ATSC2pe': -0.1837499999999987, 'ATSC3pe': -0.09187500000000028, 'ATSC4pe': -9.26342336171615e-16, 'ATSC5pe': 0.09187499999999935, 'ATSC6pe': 0.0, 'ATSC7pe': 0.0, 'ATSC8pe': 0.0, 'ATSC0are': 0.26999999999999974, 'ATSC1are': 7.91033905045424e-16, 'ATSC2are': -0.13499999999999907, 'ATSC3are': -0.06750000000000031, 'ATSC4are': -8.014422459012849e-16, 'ATSC5are': 0.06749999999999952, 'ATSC6are': 0.0, 'ATSC7are': 0.0, 'ATSC8are': 0.0, 'ATSC0p': 3.019272854547, 'ATSC1p': -6.661338147750939e-16, 'ATSC2p': -1.5096364272735006, 'ATSC3p': -0.7548182136367496, 'ATSC4p': 6.661338147750939e-16, 'ATSC5p': 0.7548182136367503, 'ATSC6p': 0.0, 'ATSC7p': 0.0, 'ATSC8p': 0.0, 'ATSC0i': 16.40073806534698, 'ATSC1i': 2.4646951146678475e-14, 'ATSC2i': -8.200369032673466, 'ATSC3i': -4.100184516336758, 'ATSC4i': -2.531308496145357e-14, 'ATSC5i': 4.100184516336733, 'ATSC6i': 0.0, 'ATSC7i': 0.0, 'ATSC8i': 0.0, 'AATSC0c': 0.0038773749072444578, 'AATSC1c': 0.0, 'AATSC2c': -0.0012924583024148196, 'AATSC3c': -0.0005539107010349226, 'AATSC4c': 0.0, 'AATSC5c': 0.003877374907244458, 'AATSC6c': invalid value encountered in double_scalars (AATSC6c), 'AATSC7c': invalid value encountered in double_scalars (AATSC7c), 'AATSC8c': invalid value encountered in double_scalars (AATSC8c), 'AATSC0dv': 2.25, 'AATSC1dv': 0.0, 'AATSC2dv': -0.75, 'AATSC3dv': -0.32142857142857145, 'AATSC4dv': 0.0, 'AATSC5dv': 2.25, 'AATSC6dv': invalid value encountered in double_scalars (AATSC6dv), 'AATSC7dv': invalid value encountered in double_scalars (AATSC7dv), 'AATSC8dv': invalid value encountered in double_scalars (AATSC8dv), 'AATSC0d': 0.25, 'AATSC1d': 0.0, 'AATSC2d': -0.08333333333333333, 'AATSC3d': -0.03571428571428571, 'AATSC4d': 0.0, 'AATSC5d': 0.25, 'AATSC6d': invalid value encountered in double_scalars (AATSC6d), 'AATSC7d': invalid value encountered in double_scalars (AATSC7d), 'AATSC8d': invalid value encountered in double_scalars (AATSC8d), 'AATSC0s': 0.25, 'AATSC1s': 0.0, 'AATSC2s': -0.08333333333333333, 'AATSC3s': -0.03571428571428571, 'AATSC4s': 0.0, 'AATSC5s': 0.25, 'AATSC6s': invalid value encountered in double_scalars (AATSC6s), 'AATSC7s': invalid value encountered in double_scalars (AATSC7s), 'AATSC8s': invalid value encountered in double_scalars (AATSC8s), 'AATSC0Z': 6.25, 'AATSC1Z': 0.0, 'AATSC2Z': -2.0833333333333335, 'AATSC3Z': -0.8928571428571429, 'AATSC4Z': 0.0, 'AATSC5Z': 6.25, 'AATSC6Z': invalid value encountered in double_scalars (AATSC6Z), 'AATSC7Z': invalid value encountered in double_scalars (AATSC7Z), 'AATSC8Z': invalid value encountered in double_scalars (AATSC8Z), 'AATSC0m': 30.26650224999999, 'AATSC1m': 7.105427357601002e-15, 'AATSC2m': -10.088834083333328, 'AATSC3m': -4.323786035714288, 'AATSC4m': -7.105427357601002e-15, 'AATSC5m': 30.266502249999984, 'AATSC6m': invalid value encountered in double_scalars (AATSC6m), 'AATSC7m': invalid value encountered in double_scalars (AATSC7m), 'AATSC8m': invalid value encountered in double_scalars (AATSC8m), 'AATSC0v': 56.281853359805666, 'AATSC1v': 0.0, 'AATSC2v': -18.760617786601888, 'AATSC3v': -8.040264765686524, 'AATSC4v': 0.0, 'AATSC5v': 56.281853359805666, 'AATSC6v': invalid value encountered in double_scalars (AATSC6v), 'AATSC7v': invalid value encountered in double_scalars (AATSC7v), 'AATSC8v': invalid value encountered in double_scalars (AATSC8v), 'AATSC0se': 0.0059289999999999924, 'AATSC1se': 0.0, 'AATSC2se': -0.0019763333333333312, 'AATSC3se': -0.000846999999999999, 'AATSC4se': 0.0, 'AATSC5se': 0.005928999999999993, 'AATSC6se': invalid value encountered in double_scalars (AATSC6se), 'AATSC7se': invalid value encountered in double_scalars (AATSC7se), 'AATSC8se': invalid value encountered in double_scalars (AATSC8se), 'AATSC0pe': 0.03062499999999994, 'AATSC1pe': 7.806255641895632e-17, 'AATSC2pe': -0.01020833333333326, 'AATSC3pe': -0.004375000000000013, 'AATSC4pe': -7.719519468096792e-17, 'AATSC5pe': 0.03062499999999978, 'AATSC6pe': invalid value encountered in double_scalars (AATSC6pe), 'AATSC7pe': invalid value encountered in double_scalars (AATSC7pe), 'AATSC8pe': invalid value encountered in double_scalars (AATSC8pe), 'AATSC0are': 0.02249999999999998, 'AATSC1are': 6.591949208711867e-17, 'AATSC2are': -0.007499999999999948, 'AATSC3are': -0.003214285714285729, 'AATSC4are': -6.678685382510707e-17, 'AATSC5are': 0.02249999999999984, 'AATSC6are': invalid value encountered in double_scalars (AATSC6are), 'AATSC7are': invalid value encountered in double_scalars (AATSC7are), 'AATSC8are': invalid value encountered in double_scalars (AATSC8are), 'AATSC0p': 0.25160607121225, 'AATSC1p': -5.551115123125783e-17, 'AATSC2p': -0.08386869040408336, 'AATSC3p': -0.03594372445889284, 'AATSC4p': 5.551115123125783e-17, 'AATSC5p': 0.2516060712122501, 'AATSC6p': invalid value encountered in double_scalars (AATSC6p), 'AATSC7p': invalid value encountered in double_scalars (AATSC7p), 'AATSC8p': invalid value encountered in double_scalars (AATSC8p), 'AATSC0i': 1.3667281721122484, 'AATSC1i': 2.0539125955565396e-15, 'AATSC2i': -0.45557605737074813, 'AATSC3i': -0.19524688173032181, 'AATSC4i': -2.1094237467877974e-15, 'AATSC5i': 1.3667281721122444, 'AATSC6i': invalid value encountered in double_scalars (AATSC6i), 'AATSC7i': invalid value encountered in double_scalars (AATSC7i), 'AATSC8i': invalid value encountered in double_scalars (AATSC8i), 'MATS1c': 0.0, 'MATS2c': -0.3333333333333334, 'MATS3c': -0.14285714285714288, 'MATS4c': 0.0, 'MATS5c': 1.0000000000000002, 'MATS6c': invalid value encountered in double_scalars (MATS6c/AATSC6c), 'MATS7c': invalid value encountered in double_scalars (MATS7c/AATSC7c), 'MATS8c': invalid value encountered in double_scalars (MATS8c/AATSC8c), 'MATS1dv': 0.0, 'MATS2dv': -0.3333333333333333, 'MATS3dv': -0.14285714285714288, 'MATS4dv': 0.0, 'MATS5dv': 1.0, 'MATS6dv': invalid value encountered in double_scalars (MATS6dv/AATSC6dv), 'MATS7dv': invalid value encountered in double_scalars (MATS7dv/AATSC7dv), 'MATS8dv': invalid value encountered in double_scalars (MATS8dv/AATSC8dv), 'MATS1d': 0.0, 'MATS2d': -0.3333333333333333, 'MATS3d': -0.14285714285714285, 'MATS4d': 0.0, 'MATS5d': 1.0, 'MATS6d': invalid value encountered in double_scalars (MATS6d/AATSC6d), 'MATS7d': invalid value encountered in double_scalars (MATS7d/AATSC7d), 'MATS8d': invalid value encountered in double_scalars (MATS8d/AATSC8d), 'MATS1s': 0.0, 'MATS2s': -0.3333333333333333, 'MATS3s': -0.14285714285714285, 'MATS4s': 0.0, 'MATS5s': 1.0, 'MATS6s': invalid value encountered in double_scalars (MATS6s/AATSC6s), 'MATS7s': invalid value encountered in double_scalars (MATS7s/AATSC7s), 'MATS8s': invalid value encountered in double_scalars (MATS8s/AATSC8s), 'MATS1Z': 0.0, 'MATS2Z': -0.3333333333333333, 'MATS3Z': -0.14285714285714288, 'MATS4Z': 0.0, 'MATS5Z': 1.0, 'MATS6Z': invalid value encountered in double_scalars (MATS6Z/AATSC6Z), 'MATS7Z': invalid value encountered in double_scalars (MATS7Z/AATSC7Z), 'MATS8Z': invalid value encountered in double_scalars (MATS8Z/AATSC8Z), 'MATS1m': 2.3476209107053337e-16, 'MATS2m': -0.33333333333333326, 'MATS3m': -0.14285714285714296, 'MATS4m': -2.3476209107053337e-16, 'MATS5m': 0.9999999999999997, 'MATS6m': invalid value encountered in double_scalars (MATS6m/AATSC6m), 'MATS7m': invalid value encountered in double_scalars (MATS7m/AATSC7m), 'MATS8m': invalid value encountered in double_scalars (MATS8m/AATSC8m), 'MATS1v': 0.0, 'MATS2v': -0.3333333333333333, 'MATS3v': -0.14285714285714288, 'MATS4v': 0.0, 'MATS5v': 1.0, 'MATS6v': invalid value encountered in double_scalars (MATS6v/AATSC6v), 'MATS7v': invalid value encountered in double_scalars (MATS7v/AATSC7v), 'MATS8v': invalid value encountered in double_scalars (MATS8v/AATSC8v), 'MATS1se': 0.0, 'MATS2se': -0.3333333333333334, 'MATS3se': -0.1428571428571429, 'MATS4se': 0.0, 'MATS5se': 1.0000000000000002, 'MATS6se': invalid value encountered in double_scalars (MATS6se/AATSC6se), 'MATS7se': invalid value encountered in double_scalars (MATS7se/AATSC7se), 'MATS8se': invalid value encountered in double_scalars (MATS8se/AATSC8se), 'MATS1pe': 2.5489814340883746e-15, 'MATS2pe': -0.3333333333333316, 'MATS3pe': -0.14285714285714357, 'MATS4pe': -2.5206594181540595e-15, 'MATS5pe': 0.9999999999999949, 'MATS6pe': invalid value encountered in double_scalars (MATS6pe/AATSC6pe), 'MATS7pe': invalid value encountered in double_scalars (MATS7pe/AATSC7pe), 'MATS8pe': invalid value encountered in double_scalars (MATS8pe/AATSC8pe), 'MATS1are': 2.9297552038719437e-15, 'MATS2are': -0.3333333333333313, 'MATS3are': -0.14285714285714365, 'MATS4are': -2.968304614449206e-15, 'MATS5are': 0.9999999999999938, 'MATS6are': invalid value encountered in double_scalars (MATS6are/AATSC6are), 'MATS7are': invalid value encountered in double_scalars (MATS7are/AATSC7are), 'MATS8are': invalid value encountered in double_scalars (MATS8are/AATSC8are), 'MATS1p': -2.2062723273648551e-16, 'MATS2p': -0.3333333333333335, 'MATS3p': -0.1428571428571428, 'MATS4p': 2.2062723273648551e-16, 'MATS5p': 1.0000000000000004, 'MATS6p': invalid value encountered in double_scalars (MATS6p/AATSC6p), 'MATS7p': invalid value encountered in double_scalars (MATS7p/AATSC7p), 'MATS8p': invalid value encountered in double_scalars (MATS8p/AATSC8p), 'MATS1i': 1.502795243023536e-15, 'MATS2i': -0.3333333333333323, 'MATS3i': -0.1428571428571433, 'MATS4i': -1.5434113306728208e-15, 'MATS5i': 0.999999999999997, 'MATS6i': invalid value encountered in double_scalars (MATS6i/AATSC6i), 'MATS7i': invalid value encountered in double_scalars (MATS7i/AATSC7i), 'MATS8i': invalid value encountered in double_scalars (MATS8i/AATSC8i), 'GATS1c': 0.9166666666666667, 'GATS2c': 1.2222222222222225, 'GATS3c': 1.0476190476190477, 'GATS4c': 0.9166666666666667, 'GATS5c': 0.0, 'GATS6c': invalid value encountered in double_scalars (GATS6c), 'GATS7c': invalid value encountered in double_scalars (GATS7c), 'GATS8c': invalid value encountered in double_scalars (GATS8c), 'GATS1dv': 0.9166666666666666, 'GATS2dv': 1.222222222222222, 'GATS3dv': 1.0476190476190477, 'GATS4dv': 0.9166666666666666, 'GATS5dv': 0.0, 'GATS6dv': invalid value encountered in double_scalars (GATS6dv), 'GATS7dv': invalid value encountered in double_scalars (GATS7dv), 'GATS8dv': invalid value encountered in double_scalars (GATS8dv), 'GATS1d': 0.9166666666666667, 'GATS2d': 1.2222222222222223, 'GATS3d': 1.0476190476190477, 'GATS4d': 0.9166666666666667, 'GATS5d': 0.0, 'GATS6d': invalid value encountered in double_scalars (GATS6d), 'GATS7d': invalid value encountered in double_scalars (GATS7d), 'GATS8d': invalid value encountered in double_scalars (GATS8d), 'GATS1s': 0.9166666666666667, 'GATS2s': 1.2222222222222223, 'GATS3s': 1.0476190476190477, 'GATS4s': 0.9166666666666667, 'GATS5s': 0.0, 'GATS6s': invalid value encountered in double_scalars (GATS6s), 'GATS7s': invalid value encountered in double_scalars (GATS7s), 'GATS8s': invalid value encountered in double_scalars (GATS8s), 'GATS1Z': 0.9166666666666666, 'GATS2Z': 1.2222222222222223, 'GATS3Z': 1.0476190476190477, 'GATS4Z': 0.9166666666666666, 'GATS5Z': 0.0, 'GATS6Z': invalid value encountered in double_scalars (GATS6Z), 'GATS7Z': invalid value encountered in double_scalars (GATS7Z), 'GATS8Z': invalid value encountered in double_scalars (GATS8Z), 'GATS1m': 0.916666666666667, 'GATS2m': 1.2222222222222225, 'GATS3m': 1.047619047619048, 'GATS4m': 0.916666666666667, 'GATS5m': 0.0, 'GATS6m': invalid value encountered in double_scalars (GATS6m), 'GATS7m': invalid value encountered in double_scalars (GATS7m), 'GATS8m': invalid value encountered in double_scalars (GATS8m), 'GATS1v': 0.9166666666666666, 'GATS2v': 1.222222222222222, 'GATS3v': 1.0476190476190477, 'GATS4v': 0.9166666666666666, 'GATS5v': 0.0, 'GATS6v': invalid value encountered in double_scalars (GATS6v), 'GATS7v': invalid value encountered in double_scalars (GATS7v), 'GATS8v': invalid value encountered in double_scalars (GATS8v), 'GATS1se': 0.9166666666666669, 'GATS2se': 1.2222222222222225, 'GATS3se': 1.047619047619048, 'GATS4se': 0.9166666666666669, 'GATS5se': 0.0, 'GATS6se': invalid value encountered in double_scalars (GATS6se), 'GATS7se': invalid value encountered in double_scalars (GATS7se), 'GATS8se': invalid value encountered in double_scalars (GATS8se), 'GATS1pe': 0.9166666666666667, 'GATS2pe': 1.2222222222222223, 'GATS3pe': 1.047619047619048, 'GATS4pe': 0.9166666666666667, 'GATS5pe': 0.0, 'GATS6pe': invalid value encountered in double_scalars (GATS6pe), 'GATS7pe': invalid value encountered in double_scalars (GATS7pe), 'GATS8pe': invalid value encountered in double_scalars (GATS8pe), 'GATS1are': 0.9166666666666665, 'GATS2are': 1.2222222222222219, 'GATS3are': 1.0476190476190472, 'GATS4are': 0.9166666666666665, 'GATS5are': 0.0, 'GATS6are': invalid value encountered in double_scalars (GATS6are), 'GATS7are': invalid value encountered in double_scalars (GATS7are), 'GATS8are': invalid value encountered in double_scalars (GATS8are), 'GATS1p': 0.9166666666666666, 'GATS2p': 1.2222222222222223, 'GATS3p': 1.0476190476190477, 'GATS4p': 0.9166666666666666, 'GATS5p': 0.0, 'GATS6p': invalid value encountered in double_scalars (GATS6p), 'GATS7p': invalid value encountered in double_scalars (GATS7p), 'GATS8p': invalid value encountered in double_scalars (GATS8p), 'GATS1i': 0.9166666666666669, 'GATS2i': 1.2222222222222223, 'GATS3i': 1.047619047619048, 'GATS4i': 0.9166666666666669, 'GATS5i': 0.0, 'GATS6i': invalid value encountered in double_scalars (GATS6i), 'GATS7i': invalid value encountered in double_scalars (GATS7i), 'GATS8i': invalid value encountered in double_scalars (GATS8i), 'BCUTc-1h': 0.3030000000000001, 'BCUTc-1l': -0.29900000000000015, 'BCUTdv-1h': 3.3030000000000035, 'BCUTdv-1l': 2.700999999999998, 'BCUTd-1h': 2.3029999999999977, 'BCUTd-1l': 1.7009999999999978, 'BCUTs-1h': 2.3029999999999977, 'BCUTs-1l': 1.7009999999999978, 'BCUTZ-1h': 6.303000000000002, 'BCUTZ-1l': 5.701000000000002, 'BCUTm-1h': 12.314000000000016, 'BCUTm-1l': 11.711999999999993, 'BCUTv-1h': 20.882526276115556, 'BCUTv-1l': 20.28052627611552, 'BCUTse-1h': 3.049000000000001, 'BCUTse-1l': 2.4469999999999974, 'BCUTpe-1h': 2.8529999999999998, 'BCUTpe-1l': 2.2510000000000003, 'BCUTare-1h': 2.803, 'BCUTare-1l': 2.201, 'BCUTp-1h': 1.9730000000000005, 'BCUTp-1l': 1.3709999999999993, 'BCUTi-1h': 11.563299999999996, 'BCUTi-1l': 10.9613, 'BalabanJ': 2.0, 'SpAbs_DzZ': 12.0, 'SpMax_DzZ': 5.999999999999997, 'SpDiam_DzZ': 8.666666666666664, 'SpAD_DzZ': 11.999999999999998, 'SpMAD_DzZ': 1.9999999999999998, 'LogEE_DzZ': 6.009012618906293, 'SM1_DzZ': 0.0, 'VE1_DzZ': 2.449489742783178, 'VE2_DzZ': 0.40824829046386296, 'VE3_DzZ': 0.38505411084803687, 'VR1_DzZ': 14.696938456699069, 'VR2_DzZ': 2.4494897427831783, 'VR3_DzZ': 2.176813580076092, 'SpAbs_Dzm': 12.0, 'SpMax_Dzm': 5.999999999999997, 'SpDiam_Dzm': 8.666666666666664, 'SpAD_Dzm': 11.999999999999998, 'SpMAD_Dzm': 1.9999999999999998, 'LogEE_Dzm': 6.009012618906293, 'SM1_Dzm': 0.0, 'VE1_Dzm': 2.449489742783178, 'VE2_Dzm': 0.40824829046386296, 'VE3_Dzm': 0.38505411084803687, 'VR1_Dzm': 14.696938456699069, 'VR2_Dzm': 2.4494897427831783, 'VR3_Dzm': 2.176813580076092, 'SpAbs_Dzv': 12.0, 'SpMax_Dzv': 5.999999999999997, 'SpDiam_Dzv': 8.666666666666664, 'SpAD_Dzv': 11.999999999999998, 'SpMAD_Dzv': 1.9999999999999998, 'LogEE_Dzv': 6.009012618906293, 'SM1_Dzv': 0.0, 'VE1_Dzv': 2.449489742783178, 'VE2_Dzv': 0.40824829046386296, 'VE3_Dzv': 0.38505411084803687, 'VR1_Dzv': 14.696938456699069, 'VR2_Dzv': 2.4494897427831783, 'VR3_Dzv': 2.176813580076092, 'SpAbs_Dzse': 12.0, 'SpMax_Dzse': 5.999999999999997, 'SpDiam_Dzse': 8.666666666666664, 'SpAD_Dzse': 11.999999999999998, 'SpMAD_Dzse': 1.9999999999999998, 'LogEE_Dzse': 6.009012618906293, 'SM1_Dzse': 0.0, 'VE1_Dzse': 2.449489742783178, 'VE2_Dzse': 0.40824829046386296, 'VE3_Dzse': 0.38505411084803687, 'VR1_Dzse': 14.696938456699069, 'VR2_Dzse': 2.4494897427831783, 'VR3_Dzse': 2.176813580076092, 'SpAbs_Dzpe': 12.0, 'SpMax_Dzpe': 5.999999999999997, 'SpDiam_Dzpe': 8.666666666666664, 'SpAD_Dzpe': 11.999999999999998, 'SpMAD_Dzpe': 1.9999999999999998, 'LogEE_Dzpe': 6.009012618906293, 'SM1_Dzpe': 0.0, 'VE1_Dzpe': 2.449489742783178, 'VE2_Dzpe': 0.40824829046386296, 'VE3_Dzpe': 0.38505411084803687, 'VR1_Dzpe': 14.696938456699069, 'VR2_Dzpe': 2.4494897427831783, 'VR3_Dzpe': 2.176813580076092, 'SpAbs_Dzare': 12.0, 'SpMax_Dzare': 5.999999999999997, 'SpDiam_Dzare': 8.666666666666664, 'SpAD_Dzare': 11.999999999999998, 'SpMAD_Dzare': 1.9999999999999998, 'LogEE_Dzare': 6.009012618906293, 'SM1_Dzare': 0.0, 'VE1_Dzare': 2.449489742783178, 'VE2_Dzare': 0.40824829046386296, 'VE3_Dzare': 0.38505411084803687, 'VR1_Dzare': 14.696938456699069, 'VR2_Dzare': 2.4494897427831783, 'VR3_Dzare': 2.176813580076092, 'SpAbs_Dzp': 12.0, 'SpMax_Dzp': 5.999999999999997, 'SpDiam_Dzp': 8.666666666666664, 'SpAD_Dzp': 11.999999999999998, 'SpMAD_Dzp': 1.9999999999999998, 'LogEE_Dzp': 6.009012618906293, 'SM1_Dzp': 0.0, 'VE1_Dzp': 2.449489742783178, 'VE2_Dzp': 0.40824829046386296, 'VE3_Dzp': 0.38505411084803687, 'VR1_Dzp': 14.696938456699069, 'VR2_Dzp': 2.4494897427831783, 'VR3_Dzp': 2.176813580076092, 'SpAbs_Dzi': 12.0, 'SpMax_Dzi': 5.999999999999997, 'SpDiam_Dzi': 8.666666666666664, 'SpAD_Dzi': 11.999999999999998, 'SpMAD_Dzi': 1.9999999999999998, 'LogEE_Dzi': 6.009012618906293, 'SM1_Dzi': 0.0, 'VE1_Dzi': 2.449489742783178, 'VE2_Dzi': 0.40824829046386296, 'VE3_Dzi': 0.38505411084803687, 'VR1_Dzi': 14.696938456699069, 'VR2_Dzi': 2.4494897427831783, 'VR3_Dzi': 2.176813580076092, 'BertzCT': 71.96100505779535, 'nBonds': 12, 'nBondsO': 6, 'nBondsS': 6, 'nBondsD': 0, 'nBondsT': 0, 'nBondsA': 6, 'nBondsM': 6, 'nBondsKS': 9, 'nBondsKD': 3, 'RNCG': 0.16666666666666666, 'RPCG': 0.16666666666666666, 'C1SP1': 0, 'C2SP1': 0, 'C1SP2': 0, 'C2SP2': 6, 'C3SP2': 0, 'C1SP3': 0, 'C2SP3': 0, 'C3SP3': 0, 'C4SP3': 0, 'HybRatio': 0.0, 'FCSP3': 0.0, 'Xch-3d': 0.0, 'Xch-4d': 0.0, 'Xch-5d': 0.0, 'Xch-6d': 0.125, 'Xch-7d': 0.0, 'Xch-3dv': 0.0, 'Xch-4dv': 0.0, 'Xch-5dv': 0.0, 'Xch-6dv': 0.037037037037037035, 'Xch-7dv': 0.0, 'Xc-3d': 0.0, 'Xc-4d': 0.0, 'Xc-5d': 0.0, 'Xc-6d': 0.0, 'Xc-3dv': 0.0, 'Xc-4dv': 0.0, 'Xc-5dv': 0.0, 'Xc-6dv': 0.0, 'Xpc-4d': 0.0, 'Xpc-5d': 0.0, 'Xpc-6d': 0.0, 'Xpc-4dv': 0.0, 'Xpc-5dv': 0.0, 'Xpc-6dv': 0.0, 'Xp-0d': 4.242640687119286, 'Xp-1d': 3.0, 'Xp-2d': 2.121320343559643, 'Xp-3d': 1.5, 'Xp-4d': 1.0606601717798214, 'Xp-5d': 0.75, 'Xp-6d': 0.0, 'Xp-7d': 0.0, 'AXp-0d': 0.7071067811865476, 'AXp-1d': 0.5, 'AXp-2d': 0.3535533905932738, 'AXp-3d': 0.25, 'AXp-4d': 0.1767766952966369, 'AXp-5d': 0.125, 'AXp-6d': float division by zero (AXp-6d), 'AXp-7d': float division by zero (AXp-7d), 'Xp-0dv': 3.4641016151377544, 'Xp-1dv': 1.9999999999999998, 'Xp-2dv': 1.1547005383792517, 'Xp-3dv': 0.6666666666666667, 'Xp-4dv': 0.3849001794597505, 'Xp-5dv': 0.2222222222222222, 'Xp-6dv': 0.0, 'Xp-7dv': 0.0, 'AXp-0dv': 0.5773502691896257, 'AXp-1dv': 0.3333333333333333, 'AXp-2dv': 0.1924500897298753, 'AXp-3dv': 0.11111111111111112, 'AXp-4dv': 0.06415002990995843, 'AXp-5dv': 0.037037037037037035, 'AXp-6dv': float division by zero (AXp-6dv), 'AXp-7dv': float division by zero (AXp-7dv), 'SZ': 7.000000000000002, 'Sm': 6.503538423112146, 'Sv': 7.625483411357624, 'Sse': 11.663510560815732, 'Spe': 11.176470588235295, 'Sare': 11.280000000000003, 'Sp': 8.395663473053892, 'Si': 13.245868937772528, 'MZ': 0.5833333333333335, 'Mm': 0.5419615352593455, 'Mv': 0.6354569509464687, 'Mse': 0.971959213401311, 'Mpe': 0.931372549019608, 'Mare': 0.9400000000000003, 'Mp': 0.699638622754491, 'Mi': 1.103822411481044, 'SpAbs_Dt': 41.999999999999986, 'SpMax_Dt': 20.999999999999993, 'SpDiam_Dt': 26.999999999999993, 'SpAD_Dt': 41.999999999999986, 'SpMAD_Dt': 6.999999999999997, 'LogEE_Dt': 21.000000000972356, 'SM1_Dt': 0.0, 'VE1_Dt': 2.4494897427831783, 'VE2_Dt': 0.4082482904638631, 'VE3_Dt': 0.385054110848037, 'VR1_Dt': 14.696938456699066, 'VR2_Dt': 2.4494897427831774, 'VR3_Dt': 2.1768135800760917, 'DetourIndex': 63, 'SpAbs_D': 17.999999999999996, 'SpMax_D': 9.0, 'SpDiam_D': 13.0, 'SpAD_D': 18.0, 'SpMAD_D': 3.0, 'LogEE_D': 9.00042006176254, 'VE1_D': 2.4494897427831783, 'VE2_D': 0.4082482904638631, 'VE3_D': 0.385054110848037, 'VR1_D': 14.696938456699067, 'VR2_D': 2.449489742783178, 'VR3_D': 2.1768135800760917, 'NsLi': 0, 'NssBe': 0, 'NssssBe': 0, 'NssBH': 0, 'NsssB': 0, 'NssssB': 0, 'NsCH3': 0, 'NdCH2': 0, 'NssCH2': 0, 'NtCH': 0, 'NdsCH': 0, 'NaaCH': 6, 'NsssCH': 0, 'NddC': 0, 'NtsC': 0, 'NdssC': 0, 'NaasC': 0, 'NaaaC': 0, 'NssssC': 0, 'NsNH3': 0, 'NsNH2': 0, 'NssNH2': 0, 'NdNH': 0, 'NssNH': 0, 'NaaNH': 0, 'NtN': 0, 'NsssNH': 0, 'NdsN': 0, 'NaaN': 0, 'NsssN': 0, 'NddsN': 0, 'NaasN': 0, 'NssssN': 0, 'NsOH': 0, 'NdO': 0, 'NssO': 0, 'NaaO': 0, 'NsF': 0, 'NsSiH3': 0, 'NssSiH2': 0, 'NsssSiH': 0, 'NssssSi': 0, 'NsPH2': 0, 'NssPH': 0, 'NsssP': 0, 'NdsssP': 0, 'NsssssP': 0, 'NsSH': 0, 'NdS': 0, 'NssS': 0, 'NaaS': 0, 'NdssS': 0, 'NddssS': 0, 'NsCl': 0, 'NsGeH3': 0, 'NssGeH2': 0, 'NsssGeH': 0, 'NssssGe': 0, 'NsAsH2': 0, 'NssAsH': 0, 'NsssAs': 0, 'NsssdAs': 0, 'NsssssAs': 0, 'NsSeH': 0, 'NdSe': 0, 'NssSe': 0, 'NaaSe': 0, 'NdssSe': 0, 'NddssSe': 0, 'NsBr': 0, 'NsSnH3': 0, 'NssSnH2': 0, 'NsssSnH': 0, 'NssssSn': 0, 'NsI': 0, 'NsPbH3': 0, 'NssPbH2': 0, 'NsssPbH': 0, 'NssssPb': 0, 'SsLi': 0, 'SssBe': 0, 'SssssBe': 0, 'SssBH': 0, 'SsssB': 0, 'SssssB': 0, 'SsCH3': 0, 'SdCH2': 0, 'SssCH2': 0, 'StCH': 0, 'SdsCH': 0, 'SaaCH': 12.0, 'SsssCH': 0, 'SddC': 0, 'StsC': 0, 'SdssC': 0, 'SaasC': 0, 'SaaaC': 0, 'SssssC': 0, 'SsNH3': 0, 'SsNH2': 0, 'SssNH2': 0, 'SdNH': 0, 'SssNH': 0, 'SaaNH': 0, 'StN': 0, 'SsssNH': 0, 'SdsN': 0, 'SaaN': 0, 'SsssN': 0, 'SddsN': 0, 'SaasN': 0, 'SssssN': 0, 'SsOH': 0, 'SdO': 0, 'SssO': 0, 'SaaO': 0, 'SsF': 0, 'SsSiH3': 0, 'SssSiH2': 0, 'SsssSiH': 0, 'SssssSi': 0, 'SsPH2': 0, 'SssPH': 0, 'SsssP': 0, 'SdsssP': 0, 'SsssssP': 0, 'SsSH': 0, 'SdS': 0, 'SssS': 0, 'SaaS': 0, 'SdssS': 0, 'SddssS': 0, 'SsCl': 0, 'SsGeH3': 0, 'SssGeH2': 0, 'SsssGeH': 0, 'SssssGe': 0, 'SsAsH2': 0, 'SssAsH': 0, 'SsssAs': 0, 'SsssdAs': 0, 'SsssssAs': 0, 'SsSeH': 0, 'SdSe': 0, 'SssSe': 0, 'SaaSe': 0, 'SdssSe': 0, 'SddssSe': 0, 'SsBr': 0, 'SsSnH3': 0, 'SssSnH2': 0, 'SsssSnH': 0, 'SssssSn': 0, 'SsI': 0, 'SsPbH3': 0, 'SssPbH2': 0, 'SsssPbH': 0, 'SssssPb': 0, 'MAXsLi': max() arg is an empty sequence (MAXsLi), 'MAXssBe': max() arg is an empty sequence (MAXssBe), 'MAXssssBe': max() arg is an empty sequence (MAXssssBe), 'MAXssBH': max() arg is an empty sequence (MAXssBH), 'MAXsssB': max() arg is an empty sequence (MAXsssB), 'MAXssssB': max() arg is an empty sequence (MAXssssB), 'MAXsCH3': max() arg is an empty sequence (MAXsCH3), 'MAXdCH2': max() arg is an empty sequence (MAXdCH2), 'MAXssCH2': max() arg is an empty sequence (MAXssCH2), 'MAXtCH': max() arg is an empty sequence (MAXtCH), 'MAXdsCH': max() arg is an empty sequence (MAXdsCH), 'MAXaaCH': 2.0, 'MAXsssCH': max() arg is an empty sequence (MAXsssCH), 'MAXddC': max() arg is an empty sequence (MAXddC), 'MAXtsC': max() arg is an empty sequence (MAXtsC), 'MAXdssC': max() arg is an empty sequence (MAXdssC), 'MAXaasC': max() arg is an empty sequence (MAXaasC), 'MAXaaaC': max() arg is an empty sequence (MAXaaaC), 'MAXssssC': max() arg is an empty sequence (MAXssssC), 'MAXsNH3': max() arg is an empty sequence (MAXsNH3), 'MAXsNH2': max() arg is an empty sequence (MAXsNH2), 'MAXssNH2': max() arg is an empty sequence (MAXssNH2), 'MAXdNH': max() arg is an empty sequence (MAXdNH), 'MAXssNH': max() arg is an empty sequence (MAXssNH), 'MAXaaNH': max() arg is an empty sequence (MAXaaNH), 'MAXtN': max() arg is an empty sequence (MAXtN), 'MAXsssNH': max() arg is an empty sequence (MAXsssNH), 'MAXdsN': max() arg is an empty sequence (MAXdsN), 'MAXaaN': max() arg is an empty sequence (MAXaaN), 'MAXsssN': max() arg is an empty sequence (MAXsssN), 'MAXddsN': max() arg is an empty sequence (MAXddsN), 'MAXaasN': max() arg is an empty sequence (MAXaasN), 'MAXssssN': max() arg is an empty sequence (MAXssssN), 'MAXsOH': max() arg is an empty sequence (MAXsOH), 'MAXdO': max() arg is an empty sequence (MAXdO), 'MAXssO': max() arg is an empty sequence (MAXssO), 'MAXaaO': max() arg is an empty sequence (MAXaaO), 'MAXsF': max() arg is an empty sequence (MAXsF), 'MAXsSiH3': max() arg is an empty sequence (MAXsSiH3), 'MAXssSiH2': max() arg is an empty sequence (MAXssSiH2), 'MAXsssSiH': max() arg is an empty sequence (MAXsssSiH), 'MAXssssSi': max() arg is an empty sequence (MAXssssSi), 'MAXsPH2': max() arg is an empty sequence (MAXsPH2), 'MAXssPH': max() arg is an empty sequence (MAXssPH), 'MAXsssP': max() arg is an empty sequence (MAXsssP), 'MAXdsssP': max() arg is an empty sequence (MAXdsssP), 'MAXsssssP': max() arg is an empty sequence (MAXsssssP), 'MAXsSH': max() arg is an empty sequence (MAXsSH), 'MAXdS': max() arg is an empty sequence (MAXdS), 'MAXssS': max() arg is an empty sequence (MAXssS), 'MAXaaS': max() arg is an empty sequence (MAXaaS), 'MAXdssS': max() arg is an empty sequence (MAXdssS), 'MAXddssS': max() arg is an empty sequence (MAXddssS), 'MAXsCl': max() arg is an empty sequence (MAXsCl), 'MAXsGeH3': max() arg is an empty sequence (MAXsGeH3), 'MAXssGeH2': max() arg is an empty sequence (MAXssGeH2), 'MAXsssGeH': max() arg is an empty sequence (MAXsssGeH), 'MAXssssGe': max() arg is an empty sequence (MAXssssGe), 'MAXsAsH2': max() arg is an empty sequence (MAXsAsH2), 'MAXssAsH': max() arg is an empty sequence (MAXssAsH), 'MAXsssAs': max() arg is an empty sequence (MAXsssAs), 'MAXsssdAs': max() arg is an empty sequence (MAXsssdAs), 'MAXsssssAs': max() arg is an empty sequence (MAXsssssAs), 'MAXsSeH': max() arg is an empty sequence (MAXsSeH), 'MAXdSe': max() arg is an empty sequence (MAXdSe), 'MAXssSe': max() arg is an empty sequence (MAXssSe), 'MAXaaSe': max() arg is an empty sequence (MAXaaSe), 'MAXdssSe': max() arg is an empty sequence (MAXdssSe), 'MAXddssSe': max() arg is an empty sequence (MAXddssSe), 'MAXsBr': max() arg is an empty sequence (MAXsBr), 'MAXsSnH3': max() arg is an empty sequence (MAXsSnH3), 'MAXssSnH2': max() arg is an empty sequence (MAXssSnH2), 'MAXsssSnH': max() arg is an empty sequence (MAXsssSnH), 'MAXssssSn': max() arg is an empty sequence (MAXssssSn), 'MAXsI': max() arg is an empty sequence (MAXsI), 'MAXsPbH3': max() arg is an empty sequence (MAXsPbH3), 'MAXssPbH2': max() arg is an empty sequence (MAXssPbH2), 'MAXsssPbH': max() arg is an empty sequence (MAXsssPbH), 'MAXssssPb': max() arg is an empty sequence (MAXssssPb), 'MINsLi': min() arg is an empty sequence (MINsLi), 'MINssBe': min() arg is an empty sequence (MINssBe), 'MINssssBe': min() arg is an empty sequence (MINssssBe), 'MINssBH': min() arg is an empty sequence (MINssBH), 'MINsssB': min() arg is an empty sequence (MINsssB), 'MINssssB': min() arg is an empty sequence (MINssssB), 'MINsCH3': min() arg is an empty sequence (MINsCH3), 'MINdCH2': min() arg is an empty sequence (MINdCH2), 'MINssCH2': min() arg is an empty sequence (MINssCH2), 'MINtCH': min() arg is an empty sequence (MINtCH), 'MINdsCH': min() arg is an empty sequence (MINdsCH), 'MINaaCH': 2.0, 'MINsssCH': min() arg is an empty sequence (MINsssCH), 'MINddC': min() arg is an empty sequence (MINddC), 'MINtsC': min() arg is an empty sequence (MINtsC), 'MINdssC': min() arg is an empty sequence (MINdssC), 'MINaasC': min() arg is an empty sequence (MINaasC), 'MINaaaC': min() arg is an empty sequence (MINaaaC), 'MINssssC': min() arg is an empty sequence (MINssssC), 'MINsNH3': min() arg is an empty sequence (MINsNH3), 'MINsNH2': min() arg is an empty sequence (MINsNH2), 'MINssNH2': min() arg is an empty sequence (MINssNH2), 'MINdNH': min() arg is an empty sequence (MINdNH), 'MINssNH': min() arg is an empty sequence (MINssNH), 'MINaaNH': min() arg is an empty sequence (MINaaNH), 'MINtN': min() arg is an empty sequence (MINtN), 'MINsssNH': min() arg is an empty sequence (MINsssNH), 'MINdsN': min() arg is an empty sequence (MINdsN), 'MINaaN': min() arg is an empty sequence (MINaaN), 'MINsssN': min() arg is an empty sequence (MINsssN), 'MINddsN': min() arg is an empty sequence (MINddsN), 'MINaasN': min() arg is an empty sequence (MINaasN), 'MINssssN': min() arg is an empty sequence (MINssssN), 'MINsOH': min() arg is an empty sequence (MINsOH), 'MINdO': min() arg is an empty sequence (MINdO), 'MINssO': min() arg is an empty sequence (MINssO), 'MINaaO': min() arg is an empty sequence (MINaaO), 'MINsF': min() arg is an empty sequence (MINsF), 'MINsSiH3': min() arg is an empty sequence (MINsSiH3), 'MINssSiH2': min() arg is an empty sequence (MINssSiH2), 'MINsssSiH': min() arg is an empty sequence (MINsssSiH), 'MINssssSi': min() arg is an empty sequence (MINssssSi), 'MINsPH2': min() arg is an empty sequence (MINsPH2), 'MINssPH': min() arg is an empty sequence (MINssPH), 'MINsssP': min() arg is an empty sequence (MINsssP), 'MINdsssP': min() arg is an empty sequence (MINdsssP), 'MINsssssP': min() arg is an empty sequence (MINsssssP), 'MINsSH': min() arg is an empty sequence (MINsSH), 'MINdS': min() arg is an empty sequence (MINdS), 'MINssS': min() arg is an empty sequence (MINssS), 'MINaaS': min() arg is an empty sequence (MINaaS), 'MINdssS': min() arg is an empty sequence (MINdssS), 'MINddssS': min() arg is an empty sequence (MINddssS), 'MINsCl': min() arg is an empty sequence (MINsCl), 'MINsGeH3': min() arg is an empty sequence (MINsGeH3), 'MINssGeH2': min() arg is an empty sequence (MINssGeH2), 'MINsssGeH': min() arg is an empty sequence (MINsssGeH), 'MINssssGe': min() arg is an empty sequence (MINssssGe), 'MINsAsH2': min() arg is an empty sequence (MINsAsH2), 'MINssAsH': min() arg is an empty sequence (MINssAsH), 'MINsssAs': min() arg is an empty sequence (MINsssAs), 'MINsssdAs': min() arg is an empty sequence (MINsssdAs), 'MINsssssAs': min() arg is an empty sequence (MINsssssAs), 'MINsSeH': min() arg is an empty sequence (MINsSeH), 'MINdSe': min() arg is an empty sequence (MINdSe), 'MINssSe': min() arg is an empty sequence (MINssSe), 'MINaaSe': min() arg is an empty sequence (MINaaSe), 'MINdssSe': min() arg is an empty sequence (MINdssSe), 'MINddssSe': min() arg is an empty sequence (MINddssSe), 'MINsBr': min() arg is an empty sequence (MINsBr), 'MINsSnH3': min() arg is an empty sequence (MINsSnH3), 'MINssSnH2': min() arg is an empty sequence (MINssSnH2), 'MINsssSnH': min() arg is an empty sequence (MINsssSnH), 'MINssssSn': min() arg is an empty sequence (MINssssSn), 'MINsI': min() arg is an empty sequence (MINsI), 'MINsPbH3': min() arg is an empty sequence (MINsPbH3), 'MINssPbH2': min() arg is an empty sequence (MINssPbH2), 'MINsssPbH': min() arg is an empty sequence (MINsssPbH), 'MINssssPb': min() arg is an empty sequence (MINssssPb), 'ECIndex': 36, 'ETA_alpha': 3.0, 'AETA_alpha': 0.5, 'ETA_shape_p': 0.0, 'ETA_shape_y': 0.0, 'ETA_shape_x': 0.0, 'ETA_beta': 9.0, 'AETA_beta': 1.5, 'ETA_beta_s': 3.0, 'AETA_beta_s': 0.5, 'ETA_beta_ns': 6.0, 'AETA_beta_ns': 1.0, 'ETA_beta_ns_d': 0.0, 'AETA_beta_ns_d': 0.0, 'ETA_eta': 1.6666666666666667, 'AETA_eta': 0.2777777777777778, 'ETA_eta_L': 0.9999999999999999, 'AETA_eta_L': 0.16666666666666666, 'ETA_eta_R': 5.0, 'AETA_eta_R': 0.8333333333333334, 'ETA_eta_RL': 3.0, 'AETA_eta_RL': 0.5, 'ETA_eta_F': 3.333333333333333, 'AETA_eta_F': 0.5555555555555555, 'ETA_eta_FL': 2.0, 'AETA_eta_FL': 0.3333333333333333, 'ETA_eta_B': -0.08578643762690508, 'AETA_eta_B': -0.01429773960448418, 'ETA_eta_BR': 0.00021356237309491655, 'AETA_eta_BR': 3.559372884915276e-05, 'ETA_dAlpha_A': 0.0, 'ETA_dAlpha_B': 0.0, 'ETA_epsilon_1': 0.49999999999999994, 'ETA_epsilon_2': 0.7000000000000001, 'ETA_epsilon_3': 0.43333333333333324, 'ETA_epsilon_4': 0.43333333333333324, 'ETA_epsilon_5': 0.7000000000000001, 'ETA_dEpsilon_A': 0.06666666666666671, 'ETA_dEpsilon_B': 0.06666666666666671, 'ETA_dEpsilon_C': 0.0, 'ETA_dEpsilon_D': 0.0, 'ETA_dBeta': 3.0, 'AETA_dBeta': 0.5, 'ETA_psi_1': 0.7142857142857143, 'ETA_dPsi_A': 0.0, 'ETA_dPsi_B': 0.00028571428571433355, 'fragCpx': 6.0, 'fMF': 0.5, 'nHBAcc': 0, 'nHBDon': 0, 'IC0': 1.0, 'IC1': 1.0, 'IC2': 1.0, 'IC3': 1.0, 'IC4': 1.0, 'IC5': 1.0, 'TIC0': 12.0, 'TIC1': 12.0, 'TIC2': 12.0, 'TIC3': 12.0, 'TIC4': 12.0, 'TIC5': 12.0, 'SIC0': 0.27894294565112987, 'SIC1': 0.27894294565112987, 'SIC2': 0.27894294565112987, 'SIC3': 0.27894294565112987, 'SIC4': 0.27894294565112987, 'SIC5': 0.27894294565112987, 'BIC0': 0.2559580248098155, 'BIC1': 0.2559580248098155, 'BIC2': 0.2559580248098155, 'BIC3': 0.2559580248098155, 'BIC4': 0.2559580248098155, 'BIC5': 0.2559580248098155, 'CIC0': 2.584962500721156, 'CIC1': 2.584962500721156, 'CIC2': 2.584962500721156, 'CIC3': 2.584962500721156, 'CIC4': 2.584962500721156, 'CIC5': 2.584962500721156, 'MIC0': 6.509499999999999, 'MIC1': 6.509499999999999, 'MIC2': 6.509499999999999, 'MIC3': 6.509499999999999, 'MIC4': 6.509499999999999, 'MIC5': 6.509499999999999, 'ZMIC0': 21.0, 'ZMIC1': 21.0, 'ZMIC2': 21.0, 'ZMIC3': 21.0, 'ZMIC4': 21.0, 'ZMIC5': 21.0, 'Kier1': 4.166666666666667, 'Kier2': 2.2222222222222223, 'Kier3': 1.3333333333333333, 'Lipinski': True, 'GhoseFilter': False, 'FilterItLogS': -1.364304252980212, 'VMcGowan': 71.64000000000004, 'LabuteASA': 37.43140311949697, 'PEOE_VSA1': 0.0, 'PEOE_VSA2': 0.0, 'PEOE_VSA3': 0.0, 'PEOE_VSA4': 0.0, 'PEOE_VSA5': 0.0, 'PEOE_VSA6': 36.39820241076966, 'PEOE_VSA7': 0.0, 'PEOE_VSA8': 0.0, 'PEOE_VSA9': 0.0, 'PEOE_VSA10': 0.0, 'PEOE_VSA11': 0.0, 'PEOE_VSA12': 0.0, 'PEOE_VSA13': 0.0, 'SMR_VSA1': 0.0, 'SMR_VSA2': 0.0, 'SMR_VSA3': 0.0, 'SMR_VSA4': 0.0, 'SMR_VSA5': 0.0, 'SMR_VSA6': 0.0, 'SMR_VSA7': 36.39820241076966, 'SMR_VSA8': 0.0, 'SMR_VSA9': 0.0, 'SlogP_VSA1': 0.0, 'SlogP_VSA2': 0.0, 'SlogP_VSA3': 0.0, 'SlogP_VSA4': 0.0, 'SlogP_VSA5': 0.0, 'SlogP_VSA6': 36.39820241076966, 'SlogP_VSA7': 0.0, 'SlogP_VSA8': 0.0, 'SlogP_VSA9': 0.0, 'SlogP_VSA10': 0.0, 'SlogP_VSA11': 0.0, 'EState_VSA1': 0.0, 'EState_VSA2': 0.0, 'EState_VSA3': 0.0, 'EState_VSA4': 0.0, 'EState_VSA5': 0.0, 'EState_VSA6': 0.0, 'EState_VSA7': 36.39820241076966, 'EState_VSA8': 0.0, 'EState_VSA9': 0.0, 'EState_VSA10': 0.0, 'VSA_EState1': 0.0, 'VSA_EState2': 0.0, 'VSA_EState3': 0.0, 'VSA_EState4': 0.0, 'VSA_EState5': 0.0, 'VSA_EState6': 0.0, 'VSA_EState7': 0.0, 'VSA_EState8': 0.0, 'VSA_EState9': 12.0, 'MDEC-11': float division by zero (MDEC-11), 'MDEC-12': float division by zero (MDEC-12), 'MDEC-13': float division by zero (MDEC-13), 'MDEC-14': float division by zero (MDEC-14), 'MDEC-22': 9.125465128398087, 'MDEC-23': float division by zero (MDEC-23), 'MDEC-24': float division by zero (MDEC-24), 'MDEC-33': float division by zero (MDEC-33), 'MDEC-34': float division by zero (MDEC-34), 'MDEC-44': float division by zero (MDEC-44), 'MDEO-11': float division by zero (MDEO-11), 'MDEO-12': float division by zero (MDEO-12), 'MDEO-22': float division by zero (MDEO-22), 'MDEN-11': float division by zero (MDEN-11), 'MDEN-12': float division by zero (MDEN-12), 'MDEN-13': float division by zero (MDEN-13), 'MDEN-22': float division by zero (MDEN-22), 'MDEN-23': float division by zero (MDEN-23), 'MDEN-33': float division by zero (MDEN-33), 'MID': 11.8125, 'AMID': 1.96875, 'MID_h': 0.0, 'AMID_h': 0.0, 'MID_C': 11.8125, 'AMID_C': 1.96875, 'MID_N': 0.0, 'AMID_N': 0.0, 'MID_O': 0.0, 'AMID_O': 0.0, 'MID_X': 0.0, 'AMID_X': 0.0, 'MPC2': 6, 'MPC3': 6, 'MPC4': 6, 'MPC5': 6, 'MPC6': 0, 'MPC7': 0, 'MPC8': 0, 'MPC9': 0, 'MPC10': 0, 'TMPC10': 36, 'piPC1': 2.302585092994046, 'piPC2': 2.6741486494265287, 'piPC3': 3.056356895370426, 'piPC4': 3.446011397451948, 'piPC5': 3.840795496139778, 'piPC6': 0.0, 'piPC7': 0.0, 'piPC8': 0.0, 'piPC9': 0.0, 'piPC10': 0.0, 'TpiPC10': 4.833798667532871, 'apol': 14.020758, 'bpol': 6.019241999999999, 'nRing': 1, 'n3Ring': 0, 'n4Ring': 0, 'n5Ring': 0, 'n6Ring': 1, 'n7Ring': 0, 'n8Ring': 0, 'n9Ring': 0, 'n10Ring': 0, 'n11Ring': 0, 'n12Ring': 0, 'nG12Ring': 0, 'nHRing': 0, 'n3HRing': 0, 'n4HRing': 0, 'n5HRing': 0, 'n6HRing': 0, 'n7HRing': 0, 'n8HRing': 0, 'n9HRing': 0, 'n10HRing': 0, 'n11HRing': 0, 'n12HRing': 0, 'nG12HRing': 0, 'naRing': 1, 'n3aRing': 0, 'n4aRing': 0, 'n5aRing': 0, 'n6aRing': 1, 'n7aRing': 0, 'n8aRing': 0, 'n9aRing': 0, 'n10aRing': 0, 'n11aRing': 0, 'n12aRing': 0, 'nG12aRing': 0, 'naHRing': 0, 'n3aHRing': 0, 'n4aHRing': 0, 'n5aHRing': 0, 'n6aHRing': 0, 'n7aHRing': 0, 'n8aHRing': 0, 'n9aHRing': 0, 'n10aHRing': 0, 'n11aHRing': 0, 'n12aHRing': 0, 'nG12aHRing': 0, 'nARing': 0, 'n3ARing': 0, 'n4ARing': 0, 'n5ARing': 0, 'n6ARing': 0, 'n7ARing': 0, 'n8ARing': 0, 'n9ARing': 0, 'n10ARing': 0, 'n11ARing': 0, 'n12ARing': 0, 'nG12ARing': 0, 'nAHRing': 0, 'n3AHRing': 0, 'n4AHRing': 0, 'n5AHRing': 0, 'n6AHRing': 0, 'n7AHRing': 0, 'n8AHRing': 0, 'n9AHRing': 0, 'n10AHRing': 0, 'n11AHRing': 0, 'n12AHRing': 0, 'nG12AHRing': 0, 'nFRing': 0, 'n4FRing': 0, 'n5FRing': 0, 'n6FRing': 0, 'n7FRing': 0, 'n8FRing': 0, 'n9FRing': 0, 'n10FRing': 0, 'n11FRing': 0, 'n12FRing': 0, 'nG12FRing': 0, 'nFHRing': 0, 'n4FHRing': 0, 'n5FHRing': 0, 'n6FHRing': 0, 'n7FHRing': 0, 'n8FHRing': 0, 'n9FHRing': 0, 'n10FHRing': 0, 'n11FHRing': 0, 'n12FHRing': 0, 'nG12FHRing': 0, 'nFaRing': 0, 'n4FaRing': 0, 'n5FaRing': 0, 'n6FaRing': 0, 'n7FaRing': 0, 'n8FaRing': 0, 'n9FaRing': 0, 'n10FaRing': 0, 'n11FaRing': 0, 'n12FaRing': 0, 'nG12FaRing': 0, 'nFaHRing': 0, 'n4FaHRing': 0, 'n5FaHRing': 0, 'n6FaHRing': 0, 'n7FaHRing': 0, 'n8FaHRing': 0, 'n9FaHRing': 0, 'n10FaHRing': 0, 'n11FaHRing': 0, 'n12FaHRing': 0, 'nG12FaHRing': 0, 'nFARing': 0, 'n4FARing': 0, 'n5FARing': 0, 'n6FARing': 0, 'n7FARing': 0, 'n8FARing': 0, 'n9FARing': 0, 'n10FARing': 0, 'n11FARing': 0, 'n12FARing': 0, 'nG12FARing': 0, 'nFAHRing': 0, 'n4FAHRing': 0, 'n5FAHRing': 0, 'n6FAHRing': 0, 'n7FAHRing': 0, 'n8FAHRing': 0, 'n9FAHRing': 0, 'n10FAHRing': 0, 'n11FAHRing': 0, 'n12FAHRing': 0, 'nG12FAHRing': 0, 'nRot': 0, 'RotRatio': 0.0, 'SLogP': 1.6866, 'SMR': 26.441999999999993, 'TopoPSA(NO)': 0.0, 'TopoPSA': 0.0, 'GGI1': 0.0, 'GGI2': 0.0, 'GGI3': 0.0, 'GGI4': 0.0, 'GGI5': 0.0, 'GGI6': 0.0, 'GGI7': 0.0, 'GGI8': 0.0, 'GGI9': 0.0, 'GGI10': 0.0, 'JGI1': 0.0, 'JGI2': 0.0, 'JGI3': 0.0, 'JGI4': 0.0, 'JGI5': 0.0, 'JGI6': 0.0, 'JGI7': 0.0, 'JGI8': 0.0, 'JGI9': 0.0, 'JGI10': 0.0, 'JGT10': 0.0, 'Diameter': 3, 'Radius': 3, 'TopoShapeIndex': 0.0, 'PetitjeanIndex': 0.0, 'Vabc': 81.16653449991851, 'VAdjMat': 3.584962500721156, 'MWC01': 6.0, 'MWC02': 3.2188758248682006, 'MWC03': 3.8918202981106265, 'MWC04': 4.574710978503383, 'MWC05': 5.262690188904886, 'MWC06': 5.953243334287785, 'MWC07': 6.645090969505644, 'MWC08': 7.337587743538596, 'MWC09': 8.030409562130485, 'MWC10': 8.723394022000136, 'TMWC10': 65.63782292184975, 'SRW02': 2.5649493574615367, 'SRW03': 0.0, 'SRW04': 3.6109179126442243, 'SRW05': 0.0, 'SRW06': 4.890349128221754, 'SRW07': 0.0, 'SRW08': 6.248042874508429, 'SRW09': 0.0, 'SRW10': 7.627057417018934, 'TSRW10': 30.941316689854872, 'MW': 78.046950192, 'AMW': 6.503912516, 'WPath': 27, 'WPol': 3, 'Zagreb1': 24.0, 'Zagreb2': 24.0, 'mZagreb1': 1.5, 'mZagreb2': 1.5
})

なんだこれは。。。となる人も多そうです。ドキュメント
http://mordred-descriptor.github.io/documentation/master/introduction.html#mordred)
を見るとMordredには1825個の分子記述子があります。また、それぞれの計算方法の参照論文が掲載されています。

あとは、機械学習に使うなりなんなりという流れですかね。
ちなみにこれをMordred Finger Printと表現している論文もあるようです。

カラムをなくすには

print(calc(mols)[:1825])

とすれば大丈夫です。

出力を見てみると、

min() arg is an empty sequence 

などのエラー文が見られます。githubのissuesで修正要求をされていますが、手がつけられてない様子。

データにする時はエラー部分を0にするか消去するかは、分子記述子によるでしょう。それについての議論はissuesでされているので、興味ある方はご覧ください。

以上です。何かわかれば付け足したいと思います。

参考)
https://github.com/mordred-descriptor/mordred
・分子記述子計算ソフトウェア mordred の開発
https://www.jstage.jst.go.jp/article/ciqs/2016/0/2016_Y4/_pdf/-char/ja

muuu4649
化学系企業勤務 データサイエンティスト駆け出し python ,machine learning ,material informatics
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