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增加特征重要度结果
This commit is contained in:
RYDE-WORK
parent
ac5f598484
commit
8e02bf7f05
@ -211,7 +211,13 @@ class _ReplacingDescWrapper(nn.Module):
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self.organ_index = organ_index
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def forward(self, raw_desc: torch.Tensor) -> torch.Tensor:
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base = self.base_projected[:raw_desc.size(0)].to(raw_desc.device)
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B_base = self.base_projected.size(0)
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B_input = raw_desc.size(0)
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if B_input > B_base:
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repeats = B_input // B_base
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base = self.base_projected.repeat(repeats, 1, 1).to(raw_desc.device)
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else:
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base = self.base_projected[:B_input].to(raw_desc.device)
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out = self.model.forward_replacing_token(raw_desc, "desc", base, task="biodist")
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return out[:, self.organ_index]
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@ -0,0 +1,211 @@
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rank,feature,ig_raw,ig_normalized
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0,BCUT2D_MWLOW,0.002101736350044354,0.17008735551384338
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1,MaxEStateIndex,0.0011577271073203695,0.09369145758299209
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2,BCUT2D_LOGPHI,0.0010123775021437054,0.08192874054716677
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3,BCUT2D_CHGLO,0.0009962246580054286,0.08062153826965522
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4,BCUT2D_CHGHI,0.0008375578485922876,0.06778109897272314
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5,BCUT2D_LOGPLOW,0.00046765324545304575,0.037845804881709466
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6,BCUT2D_MRHI,0.00030401865030452814,0.0246033372625895
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7,SPS,0.00025942281062206463,0.020994326818273085
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8,MaxAbsEStateIndex,0.00022488863073315374,0.018199576976305396
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9,FractionCSP3,0.00016728536087201042,0.013537913376384608
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10,MinAbsPartialCharge,0.00014424722248358352,0.01167350443928515
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11,LabuteASA,0.00013647780687358122,0.011044748432393335
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12,Kappa1,0.0001265113212215328,0.010238189994039349
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13,SlogP_VSA2,0.00012410435403994923,0.010043401202992595
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14,MaxAbsPartialCharge,0.00012245749171712098,0.00991012546772764
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15,Chi0v,0.00011064123611391077,0.00895387057515596
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16,VSA_EState8,0.00010297626802444793,0.008333567199612583
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17,Kappa2,0.0001003897642455207,0.008124249038571589
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18,HeavyAtomCount,9.51378832830388e-05,0.007699229723297723
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19,MolMR,9.299966859511213e-05,0.007526190282940406
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20,MolWt,9.024135604502668e-05,0.007302968142201973
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21,BertzCT,8.788770408486368e-05,0.007112493995577612
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22,VSA_EState7,8.227359525555267e-05,0.006658160641955842
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23,Chi1,8.156261718253116e-05,0.006600623272786772
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24,NumHAcceptors,7.992458845605065e-05,0.006468062414553103
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25,SMR_VSA10,7.738483154926764e-05,0.006262527340701606
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26,Chi2n,7.696633601475861e-05,0.006228659725119143
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27,MaxPartialCharge,7.666155476941655e-05,0.00620399467327791
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28,Chi0,7.61215625954581e-05,0.006160294691182237
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29,FpDensityMorgan1,7.54852510160209e-05,0.006108799862239003
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30,NOCount,7.492074803903652e-05,0.006063116292778476
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31,SMR_VSA6,7.250644794369265e-05,0.005867734070538664
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32,Chi3v,7.022790759071145e-05,0.005683338485877451
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33,NumValenceElectrons,6.951203921372518e-05,0.005625405358758528
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34,Ipc,6.872030187055142e-05,0.005561332378834504
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35,MinPartialCharge,6.785631521270847e-05,0.0054914124738813215
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36,Kappa3,6.735493511579459e-05,0.0054508372538783195
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37,ExactMolWt,6.553744291985794e-05,0.005303752943675763
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38,SMR_VSA5,6.548856643802724e-05,0.005299797513423425
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39,Chi1v,6.420830866395614e-05,0.005196190008531958
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40,Chi0n,5.8956787308253886e-05,0.004771199795179546
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41,fr_unbrch_alkane,5.8756837510737503e-05,0.0047550184447954355
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42,FpDensityMorgan2,5.7791576662306105e-05,0.004676902716774991
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43,Chi4n,5.489268715219628e-05,0.004442304095168149
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44,qed,5.4508102487885366e-05,0.004411180786803404
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45,Chi4v,5.1730164702686894e-05,0.0041863704333751925
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46,BalabanJ,5.129378719711625e-05,0.004151055682347228
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47,MolLogP,5.0809601257078055e-05,0.004111871935005968
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48,Chi3n,4.989438861065491e-05,0.0040378064611135585
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49,EState_VSA3,4.8742003608634505e-05,0.00394454732443672
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50,PEOE_VSA7,4.555317693928754e-05,0.003686484939318912
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51,PEOE_VSA14,4.549313779755655e-05,0.0036816261477563405
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52,FpDensityMorgan3,4.48803540213518e-05,0.00363203535488917
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53,PEOE_VSA6,4.466928815046464e-05,0.003614954413305957
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54,SMR_VSA1,4.427342729293711e-05,0.003582918555712839
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55,HeavyAtomMolWt,4.2989875103563254e-05,0.0034790444434579905
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56,fr_ether,4.172796202867719e-05,0.003376921521241232
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57,fr_amide,4.1214185681973556e-05,0.0033353431091180654
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58,SlogP_VSA5,4.053695096988885e-05,0.0032805364911337323
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59,PEOE_VSA1,4.0412788611784604e-05,0.0032704883958320223
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60,PEOE_VSA9,3.996782441732017e-05,0.003234478749268501
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61,Chi2v,3.996698835137207e-05,0.003234411088904657
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62,NumRotatableBonds,3.9930819424518675e-05,0.0032314840437878242
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63,EState_VSA5,3.9515726113709595e-05,0.0031978917601859762
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64,SlogP_VSA3,3.8589005466544067e-05,0.003122894977562344
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65,BCUT2D_MWHI,3.821389938580966e-05,0.003092538743152671
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66,NumHeteroatoms,3.7863845156754436e-05,0.003064209881587716
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67,SMR_VSA3,3.7406390677693566e-05,0.003027189432943059
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68,EState_VSA10,3.7249227295598543e-05,0.0030144706616073535
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69,PEOE_VSA2,3.6816504229379436e-05,0.0029794516536325918
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70,Chi1n,3.67919213199529e-05,0.002977462230908325
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71,TPSA,3.6587265787364306e-05,0.00296090005919324
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72,AvgIpc,3.565292071741898e-05,0.0028852862544070006
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73,fr_NH0,3.52841304442454e-05,0.002855441139770239
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74,fr_C_O,3.468135427637909e-05,0.002806660233279762
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75,EState_VSA2,3.247208857563429e-05,0.0026278708429458173
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76,EState_VSA4,3.236330765959145e-05,0.002619067522615125
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77,fr_ester,3.113756252717879e-05,0.0025198715658522157
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78,fr_NH1,3.083325045400931e-05,0.0024952444827381804
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79,MinAbsEStateIndex,2.642317808610347e-05,0.0021383502668361957
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80,fr_Al_OH,2.629938174091148e-05,0.0021283317918854533
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81,EState_VSA9,2.6119833965623893e-05,0.002113801517293012
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82,fr_C_O_noCOO,2.5898446536013445e-05,0.0020958852822497093
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83,VSA_EState2,2.5086808116752498e-05,0.00203020176663529
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84,PEOE_VSA8,2.3328695132234476e-05,0.0018879228417716123
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85,fr_Al_OH_noTert,2.189198520018945e-05,0.0017716541228255584
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86,NHOHCount,2.161818310276558e-05,0.0017494961225207216
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87,VSA_EState1,2.1408878325334554e-05,0.001732557701063194
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88,PEOE_VSA12,1.8835580016979997e-05,0.001524308220005764
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89,SlogP_VSA1,1.6408452968107534e-05,0.0013278879500560514
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90,EState_VSA8,1.629318028391306e-05,0.001318559269978169
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91,VSA_EState5,1.5311372257862007e-05,0.00123910442742869
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92,BCUT2D_MRLOW,1.5148282212188656e-05,0.0012259060286006797
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93,PEOE_VSA10,1.4544509155503964e-05,0.0011770444468233831
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94,MinEStateIndex,1.4444357413661402e-05,0.0011689394602394344
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95,EState_VSA1,1.4261273924425204e-05,0.0011541230506922641
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96,VSA_EState4,1.3892594289036088e-05,0.001124286889646746
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97,VSA_EState3,1.2692710343035547e-05,0.0010271838028135948
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98,HallKierAlpha,1.2604726731161636e-05,0.0010200635472820796
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99,NumHDonors,1.2441152660811765e-05,0.0010068259777573114
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100,RingCount,1.1516112455901875e-05,0.0009319651883943701
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101,fr_NH2,8.124538253381116e-06,0.0006574950403553194
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102,EState_VSA7,5.4185031912940645e-06,0.00043850356331852906
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103,EState_VSA6,5.305595321847899e-06,0.00042936626075895955
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104,VSA_EState6,5.011425948932639e-06,0.00040555999661395087
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105,PEOE_VSA13,4.4621084668053666e-06,0.00036110534469218204
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106,fr_oxazole,4.25888075162552e-06,0.0003446587220502264
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107,NumAromaticHeterocycles,4.2273110264415804e-06,0.00034210387682869246
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108,fr_SH,3.7866331281078906e-06,0.00030644110763340595
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109,VSA_EState9,3.4081186896022213e-06,0.00027580904483072476
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110,SlogP_VSA10,3.261434198516121e-06,0.00026393829939531265
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111,SMR_VSA4,3.1185691150944425e-06,0.00025237664741458484
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112,NumAliphaticHeterocycles,3.0203063322079028e-06,0.00024442452873602185
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113,NumSaturatedRings,2.9646254304032454e-06,0.00023991843674195216
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114,fr_alkyl_halide,2.904050106202574e-06,0.0002350162535054732
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115,VSA_EState10,2.871416932220895e-06,0.00023237534649330212
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116,NumAliphaticRings,2.8272683116323134e-06,0.00022880252817794236
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117,NumAromaticRings,2.787533896807074e-06,0.00022558693858204827
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118,SlogP_VSA6,2.7487174850092414e-06,0.0002224456402773916
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119,SMR_VSA7,2.671604583997622e-06,0.00021620511947715405
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120,NumAromaticCarbocycles,2.256933458524177e-06,0.0001826470020956666
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121,NumSaturatedHeterocycles,2.2313537428135074e-06,0.00018057691076383428
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122,PEOE_VSA4,2.1054630486215606e-06,0.00017038894629414317
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123,fr_allylic_oxid,2.0904821773222505e-06,0.00016917658833947433
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124,PEOE_VSA5,2.0326389027738164e-06,0.0001644955018644763
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125,SlogP_VSA4,1.9587171211658475e-06,0.000158513228993616
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126,fr_Ar_N,1.9351828427680445e-06,0.00015660866890142156
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127,PEOE_VSA11,1.9313530037556035e-06,0.0001562987312683516
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128,fr_Ndealkylation2,1.7270243747496922e-06,0.00013976301490095316
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129,SlogP_VSA12,1.6786565213306785e-06,0.00013584874645346327
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130,fr_phenol_noOrthoHbond,1.510683563674314e-06,0.00012225518788699181
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131,fr_imidazole,1.4305397298901706e-06,0.00011576938259138549
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132,fr_Ar_OH,1.4057202698759154e-06,0.00011376081652218412
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133,fr_halogen,1.387080916585443e-06,0.00011225238835535063
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134,fr_aniline,1.3650787712172542e-06,0.0001104718192933808
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135,fr_Ar_NH,1.2983241139087514e-06,0.0001050695607610028
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136,fr_morpholine,1.2496330875968022e-06,0.0001011291388796
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137,fr_methoxy,1.206589292710292e-06,9.76457308663293e-05
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138,fr_benzene,1.1679696665266548e-06,9.452035784398546e-05
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139,SMR_VSA9,1.026805082745507e-06,8.309632230925195e-05
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140,fr_thiazole,9.978088562766216e-07,8.074974278710154e-05
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141,fr_Ndealkylation1,9.136898410325335e-07,7.394223772063891e-05
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142,fr_Nhpyrrole,8.837894499617399e-07,7.152248681041951e-05
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143,fr_para_hydroxylation,8.572163228342317e-07,6.937200160767005e-05
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144,PEOE_VSA3,8.571227648601454e-07,6.9364430235362e-05
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145,fr_phenol,7.463953768194904e-07,6.04035876375772e-05
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146,fr_priamide,7.448193993514656e-07,6.0276048405608315e-05
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147,SlogP_VSA11,6.446680845397089e-07,5.217109638000975e-05
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148,fr_piperzine,5.661222110185417e-07,4.581460931946184e-05
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149,fr_bicyclic,5.437687502437398e-07,4.400560933252806e-05
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150,SlogP_VSA8,2.071733696433218e-07,1.6765932879631135e-05
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151,fr_quatN,6.953587692872904e-08,5.627334475084852e-06
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152,fr_nitro,0.0,0.0
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153,fr_lactone,0.0,0.0
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154,fr_isothiocyan,0.0,0.0
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155,fr_lactam,0.0,0.0
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156,fr_sulfone,0.0,0.0
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157,fr_tetrazole,0.0,0.0
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158,fr_term_acetylene,0.0,0.0
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159,fr_ketone_Topliss,0.0,0.0
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160,fr_nitrile,0.0,0.0
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161,fr_thiophene,0.0,0.0
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162,fr_nitroso,0.0,0.0
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163,fr_nitro_arom,0.0,0.0
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164,fr_nitro_arom_nonortho,0.0,0.0
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165,fr_sulfonamd,0.0,0.0
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166,fr_phos_ester,0.0,0.0
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167,fr_thiocyan,0.0,0.0
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168,fr_oxime,0.0,0.0
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169,fr_sulfide,0.0,0.0
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170,fr_pyridine,0.0,0.0
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171,fr_prisulfonamd,0.0,0.0
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172,fr_phos_acid,0.0,0.0
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173,fr_piperdine,0.0,0.0
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174,fr_ketone,0.0,0.0
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175,NumRadicalElectrons,0.0,0.0
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176,fr_isocyan,0.0,0.0
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177,fr_Al_COO,0.0,0.0
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178,fr_HOCCN,0.0,0.0
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179,fr_C_S,0.0,0.0
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180,fr_COO2,0.0,0.0
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||||
181,fr_COO,0.0,0.0
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||||
182,fr_Ar_COO,0.0,0.0
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||||
183,fr_ArN,0.0,0.0
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||||
184,NumSaturatedCarbocycles,0.0,0.0
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185,fr_imide,0.0,0.0
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186,NumAliphaticCarbocycles,0.0,0.0
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||||
187,EState_VSA11,0.0,0.0
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||||
188,SlogP_VSA9,0.0,0.0
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||||
189,SlogP_VSA7,0.0,0.0
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190,SMR_VSA8,0.0,0.0
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191,SMR_VSA2,0.0,0.0
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192,fr_Imine,0.0,0.0
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193,fr_N_O,0.0,0.0
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194,fr_aldehyde,0.0,0.0
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195,fr_alkyl_carbamate,0.0,0.0
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196,fr_amidine,0.0,0.0
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197,fr_aryl_methyl,0.0,0.0
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198,fr_azide,0.0,0.0
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199,fr_azo,0.0,0.0
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200,fr_barbitur,0.0,0.0
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201,fr_benzodiazepine,0.0,0.0
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202,fr_diazo,0.0,0.0
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203,fr_dihydropyridine,0.0,0.0
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204,fr_epoxide,0.0,0.0
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205,fr_furan,0.0,0.0
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206,fr_guanido,0.0,0.0
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207,fr_hdrzine,0.0,0.0
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208,fr_hdrzone,0.0,0.0
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209,fr_urea,0.0,0.0
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@ -0,0 +1,211 @@
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rank,feature,ig_raw,ig_normalized
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0,BCUT2D_MWLOW,0.003104377721682017,0.18628353914049167
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1,MaxEStateIndex,0.0015123247756754208,0.09074965638847102
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||||
2,BCUT2D_LOGPHI,0.001449630986032521,0.08698760741638875
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||||
3,BCUT2D_CHGLO,0.0012579787374850176,0.07548718371011433
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||||
4,BCUT2D_CHGHI,0.0010274615229321393,0.06165460069039997
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||||
5,BCUT2D_LOGPLOW,0.0006267871472833137,0.0376114437583469
|
||||
6,SPS,0.00042227406666463935,0.02533928364326614
|
||||
7,MaxAbsEStateIndex,0.00041232135830561125,0.024742054213289313
|
||||
8,BCUT2D_MRHI,0.00037760332684396683,0.022658738859137793
|
||||
9,MinAbsPartialCharge,0.0002596331792549909,0.015579736696381137
|
||||
10,MaxAbsPartialCharge,0.00018251622294492736,0.010952200733586727
|
||||
11,LabuteASA,0.0001749106295198609,0.010495813983163398
|
||||
12,Kappa1,0.00016567690248506313,0.009941728267534894
|
||||
13,FractionCSP3,0.00016208943056915018,0.009726455828103364
|
||||
14,VSA_EState8,0.00015908785092871167,0.009546340865118132
|
||||
15,MolWt,0.0001368259916086038,0.00821047960280032
|
||||
16,Chi0v,0.0001357445572378215,0.008145586268290645
|
||||
17,Kappa2,0.0001253411485919149,0.007521311790301468
|
||||
18,SlogP_VSA2,0.00011663676003994146,0.006998989943256052
|
||||
19,Chi2n,0.00011647015488722845,0.006988992513732686
|
||||
20,VSA_EState7,0.00011433353970097238,0.006860781234577697
|
||||
21,Chi3v,0.00011165430044127369,0.006700008862061636
|
||||
22,NumHAcceptors,0.00011128654541754772,0.006677941087615925
|
||||
23,NumValenceElectrons,0.00011080404782947022,0.006648987987706057
|
||||
24,MinPartialCharge,0.00011038662691365925,0.006623939925749729
|
||||
25,HeavyAtomCount,0.00010760332023781593,0.0064569228084485125
|
||||
26,MolMR,0.00010452116404147556,0.0062719727102604
|
||||
27,BertzCT,0.00010214141396787338,0.006129171702868726
|
||||
28,ExactMolWt,9.979859480952278e-05,0.00598858679873946
|
||||
29,Chi1,9.06486949176258e-05,0.005439531275392819
|
||||
30,MaxPartialCharge,8.998715857455167e-05,0.0053998346462110006
|
||||
31,SMR_VSA5,8.906866674929658e-05,0.005344718960163807
|
||||
32,Chi4n,8.860956183704693e-05,0.005317169578111062
|
||||
33,NOCount,8.770146052783496e-05,0.005262677392898992
|
||||
34,Chi0n,8.759702711769152e-05,0.005256410686012728
|
||||
35,Ipc,8.678238406433724e-05,0.005207526624625755
|
||||
36,HeavyAtomMolWt,8.385073185732076e-05,0.005031607777883046
|
||||
37,FpDensityMorgan1,8.08302376202996e-05,0.0048503578119089
|
||||
38,FpDensityMorgan2,7.930428519628248e-05,0.004758790404978823
|
||||
39,SMR_VSA6,7.928077093451343e-05,0.004757379391147606
|
||||
40,Chi0,7.233398658897932e-05,0.004340525615753708
|
||||
41,Chi1v,7.153603209714887e-05,0.0042926429802828256
|
||||
42,Kappa3,6.875684363679099e-05,0.004125872983604274
|
||||
43,TPSA,6.797192644463285e-05,0.004078772673784948
|
||||
44,EState_VSA3,6.548800506792405e-05,0.003929720687691796
|
||||
45,fr_unbrch_alkane,6.408726598462923e-05,0.0038456669232203814
|
||||
46,PEOE_VSA6,6.219732815898181e-05,0.0037322579445197065
|
||||
47,BalabanJ,6.178383433494838e-05,0.003707445534478331
|
||||
48,Chi4v,6.17431378988754e-05,0.0037050034746448483
|
||||
49,NumHeteroatoms,6.0596451475873126e-05,0.0036361945782050565
|
||||
50,fr_ether,5.8926466134383145e-05,0.003535984227656303
|
||||
51,PEOE_VSA7,5.871099735165116e-05,0.0035230546517412108
|
||||
52,SMR_VSA10,5.721108958871092e-05,0.003433050099616859
|
||||
53,EState_VSA5,5.710580714623577e-05,0.0034267324450812505
|
||||
54,qed,5.5253244941168484e-05,0.003315566254953181
|
||||
55,SMR_VSA1,5.525285464499349e-05,0.0033155428345580775
|
||||
56,MolLogP,5.517774179251296e-05,0.003311035558301943
|
||||
57,Chi1n,5.346337647519089e-05,0.003208162110763661
|
||||
58,fr_amide,5.0810349358816544e-05,0.0030489626431144307
|
||||
59,fr_NH0,5.029127108185271e-05,0.003017814455879219
|
||||
60,PEOE_VSA2,4.9788393991850435e-05,0.0029876384488089396
|
||||
61,PEOE_VSA14,4.9700593096356385e-05,0.0029823698046494026
|
||||
62,EState_VSA10,4.9623657018031535e-05,0.0029777531225820613
|
||||
63,fr_NH1,4.943402583089984e-05,0.002966373976151657
|
||||
64,fr_C_O,4.935291115736899e-05,0.002961506550272384
|
||||
65,Chi2v,4.927364457811384e-05,0.0029567500224774324
|
||||
66,SlogP_VSA3,4.904151618216947e-05,0.002942820757739605
|
||||
67,PEOE_VSA1,4.8714844505866376e-05,0.0029232182604102125
|
||||
68,PEOE_VSA9,4.850711395427413e-05,0.002910753030400366
|
||||
69,FpDensityMorgan3,4.8287432116560836e-05,0.002897570642855094
|
||||
70,SlogP_VSA5,4.749844940366094e-05,0.0028502263744520774
|
||||
71,BCUT2D_MWHI,4.5015583317308974e-05,0.0027012377128767897
|
||||
72,VSA_EState2,4.2136145461009934e-05,0.0025284520783001225
|
||||
73,EState_VSA4,4.1831934943235935e-05,0.0025101974015258035
|
||||
74,NHOHCount,4.088910292389298e-05,0.002453621140154162
|
||||
75,EState_VSA2,4.0745274960436076e-05,0.0024449904951546857
|
||||
76,NumRotatableBonds,4.0335993844433405e-05,0.0024204308759241244
|
||||
77,EState_VSA9,3.864510273664106e-05,0.0023189660388133622
|
||||
78,SMR_VSA3,3.708782131451258e-05,0.0022255186813201987
|
||||
79,MinAbsEStateIndex,3.499441478576786e-05,0.0020999002121787937
|
||||
80,fr_C_O_noCOO,3.491279810737572e-05,0.002095002662632039
|
||||
81,Chi3n,3.4568125280744395e-05,0.002074319975231599
|
||||
82,fr_ester,3.4514666934451386e-05,0.002071112114965592
|
||||
83,AvgIpc,3.439865014138093e-05,0.002064150327209563
|
||||
84,PEOE_VSA8,3.14926107017546e-05,0.0018897684187470418
|
||||
85,fr_Al_OH,3.0567045547130047e-05,0.0018342282853720483
|
||||
86,VSA_EState1,2.7665609521926672e-05,0.0016601226127312342
|
||||
87,EState_VSA8,2.7058888674368435e-05,0.0016237152818951435
|
||||
88,NumHDonors,2.6567371350402927e-05,0.0015942209371774688
|
||||
89,HallKierAlpha,2.393376536217566e-05,0.0014361868678172652
|
||||
90,PEOE_VSA12,2.3528662497188035e-05,0.0014118779717448634
|
||||
91,SlogP_VSA1,2.3160191294889317e-05,0.0013897672217687404
|
||||
92,BCUT2D_MRLOW,2.2619810326981295e-05,0.0013573407298238334
|
||||
93,PEOE_VSA10,2.174594561475292e-05,0.0013049029706597558
|
||||
94,MinEStateIndex,2.171402321594237e-05,0.0013029874120643085
|
||||
95,VSA_EState5,1.945926401131051e-05,0.0011676866973301346
|
||||
96,VSA_EState3,1.7815663362081474e-05,0.001069059605744739
|
||||
97,RingCount,1.7296870366910907e-05,0.001037928537335542
|
||||
98,fr_Al_OH_noTert,1.7254405637991995e-05,0.0010353803680401607
|
||||
99,EState_VSA1,1.540727359615665e-05,0.0009245400242219298
|
||||
100,VSA_EState4,1.1085831784282549e-05,0.0006652244553453972
|
||||
101,fr_NH2,1.0125941939168646e-05,0.0006076246097196683
|
||||
102,fr_oxazole,8.353549521899545e-06,0.0005012691459728896
|
||||
103,NumAromaticHeterocycles,7.922694708598151e-06,0.0004754149598289392
|
||||
104,NumAliphaticRings,7.896368517464427e-06,0.0004738352113266139
|
||||
105,EState_VSA7,7.839143955943844e-06,0.00047040135282049077
|
||||
106,NumAliphaticHeterocycles,7.703187421353628e-06,0.0004622430464855839
|
||||
107,VSA_EState6,7.5968285508048484e-06,0.0004558607990269605
|
||||
108,PEOE_VSA11,7.095189538236204e-06,0.0004257590849283305
|
||||
109,EState_VSA6,6.8495818720998e-06,0.00041102097333566777
|
||||
110,NumSaturatedHeterocycles,5.594313837886118e-06,0.000335696450050352
|
||||
111,SMR_VSA4,5.5013434416869925e-06,0.0003301176010854512
|
||||
112,VSA_EState9,5.294942309201807e-06,0.0003177321451619004
|
||||
113,PEOE_VSA13,5.223063149962858e-06,0.00031341891224570117
|
||||
114,fr_Ar_N,5.00394824555643e-06,0.00030027054451126707
|
||||
115,SlogP_VSA6,4.863456159041741e-06,0.00029184007456091313
|
||||
116,NumAromaticRings,4.83394740936262e-06,0.0002900693511442861
|
||||
117,fr_SH,4.763492589616484e-06,0.0002858415881758338
|
||||
118,NumSaturatedRings,4.349624416005862e-06,0.0002610067146424593
|
||||
119,PEOE_VSA5,4.314136319399025e-06,0.00025887719020118116
|
||||
120,SlogP_VSA11,4.3018552536705685e-06,0.00025814024367166083
|
||||
121,fr_Ar_NH,4.155014610570978e-06,0.0002493288176344205
|
||||
122,NumAromaticCarbocycles,4.09878174866094e-06,0.00024595446777375836
|
||||
123,fr_Ar_OH,4.027589041990684e-06,0.00024168242662783092
|
||||
124,SMR_VSA7,3.941698294486318e-06,0.00023652840419274317
|
||||
125,SlogP_VSA10,3.5797830780572347e-06,0.00021481105745547896
|
||||
126,fr_alkyl_halide,3.4836800117910426e-06,0.00020904422722045862
|
||||
127,SlogP_VSA12,3.4529046591289926e-06,0.00020719749910739986
|
||||
128,fr_halogen,3.4441821589920563e-06,0.0002066740904434627
|
||||
129,fr_phenol,3.3602829721144243e-06,0.00020163957503851814
|
||||
130,VSA_EState10,3.170845893392136e-06,0.00019027207641798835
|
||||
131,fr_Ndealkylation2,2.87699442647898e-06,0.00017263901235626433
|
||||
132,SMR_VSA9,2.860452390882169e-06,0.000171646378981131
|
||||
133,fr_benzene,2.7963278552869737e-06,0.00016779847563065173
|
||||
134,fr_allylic_oxid,2.7382497689250845e-06,0.00016431339989439827
|
||||
135,PEOE_VSA4,2.3554899181549234e-06,0.00014134523492389357
|
||||
136,fr_piperzine,2.2871964499741387e-06,0.00013724716758368533
|
||||
137,PEOE_VSA3,2.1122763989480423e-06,0.00012675078824679153
|
||||
138,SlogP_VSA4,1.8967659693447366e-06,0.00011381871323935988
|
||||
139,fr_imidazole,1.8629239766543043e-06,0.00011178796610253125
|
||||
140,fr_aniline,1.8593937071035018e-06,0.00011157612618967197
|
||||
141,fr_para_hydroxylation,1.772413521584502e-06,0.0001063567301476218
|
||||
142,fr_phenol_noOrthoHbond,1.6546242407603233e-06,9.928858120701785e-05
|
||||
143,fr_morpholine,1.5149275937373432e-06,9.090584297521503e-05
|
||||
144,fr_Nhpyrrole,1.3068024548780294e-06,7.841693507588484e-05
|
||||
145,fr_priamide,1.1961331202739558e-06,7.177603078760125e-05
|
||||
146,fr_bicyclic,8.201167813013223e-07,4.9212521872674255e-05
|
||||
147,fr_Ndealkylation1,7.660094963999547e-07,4.596572092628411e-05
|
||||
148,fr_methoxy,7.009840983402403e-07,4.206375976995301e-05
|
||||
149,fr_thiazole,6.240670051229583e-07,3.7448216936733935e-05
|
||||
150,SlogP_VSA8,4.020349535043417e-07,2.412480075278773e-05
|
||||
151,fr_quatN,9.197851898785228e-10,5.5193296622018114e-08
|
||||
152,fr_nitrile,0.0,0.0
|
||||
153,fr_nitro_arom_nonortho,0.0,0.0
|
||||
154,fr_nitroso,0.0,0.0
|
||||
155,fr_lactone,0.0,0.0
|
||||
156,fr_oxime,0.0,0.0
|
||||
157,fr_nitro_arom,0.0,0.0
|
||||
158,fr_lactam,0.0,0.0
|
||||
159,fr_nitro,0.0,0.0
|
||||
160,fr_piperdine,0.0,0.0
|
||||
161,fr_phos_acid,0.0,0.0
|
||||
162,fr_phos_ester,0.0,0.0
|
||||
163,fr_ketone,0.0,0.0
|
||||
164,fr_prisulfonamd,0.0,0.0
|
||||
165,fr_pyridine,0.0,0.0
|
||||
166,fr_sulfide,0.0,0.0
|
||||
167,fr_sulfonamd,0.0,0.0
|
||||
168,fr_sulfone,0.0,0.0
|
||||
169,fr_term_acetylene,0.0,0.0
|
||||
170,fr_tetrazole,0.0,0.0
|
||||
171,fr_thiocyan,0.0,0.0
|
||||
172,fr_thiophene,0.0,0.0
|
||||
173,NumRadicalElectrons,0.0,0.0
|
||||
174,fr_ketone_Topliss,0.0,0.0
|
||||
175,NumSaturatedCarbocycles,0.0,0.0
|
||||
176,fr_isothiocyan,0.0,0.0
|
||||
177,SlogP_VSA7,0.0,0.0
|
||||
178,fr_aldehyde,0.0,0.0
|
||||
179,SMR_VSA8,0.0,0.0
|
||||
180,fr_N_O,0.0,0.0
|
||||
181,fr_Imine,0.0,0.0
|
||||
182,fr_HOCCN,0.0,0.0
|
||||
183,fr_C_S,0.0,0.0
|
||||
184,fr_COO2,0.0,0.0
|
||||
185,fr_isocyan,0.0,0.0
|
||||
186,fr_COO,0.0,0.0
|
||||
187,SlogP_VSA9,0.0,0.0
|
||||
188,fr_Ar_COO,0.0,0.0
|
||||
189,fr_ArN,0.0,0.0
|
||||
190,EState_VSA11,0.0,0.0
|
||||
191,fr_Al_COO,0.0,0.0
|
||||
192,fr_alkyl_carbamate,0.0,0.0
|
||||
193,fr_amidine,0.0,0.0
|
||||
194,fr_aryl_methyl,0.0,0.0
|
||||
195,fr_azide,0.0,0.0
|
||||
196,fr_azo,0.0,0.0
|
||||
197,fr_barbitur,0.0,0.0
|
||||
198,fr_benzodiazepine,0.0,0.0
|
||||
199,fr_diazo,0.0,0.0
|
||||
200,fr_dihydropyridine,0.0,0.0
|
||||
201,fr_epoxide,0.0,0.0
|
||||
202,SMR_VSA2,0.0,0.0
|
||||
203,NumAliphaticCarbocycles,0.0,0.0
|
||||
204,fr_furan,0.0,0.0
|
||||
205,fr_guanido,0.0,0.0
|
||||
206,fr_hdrzine,0.0,0.0
|
||||
207,fr_hdrzone,0.0,0.0
|
||||
208,fr_imide,0.0,0.0
|
||||
209,fr_urea,0.0,0.0
|
||||
|
Binary file not shown.
|
After Width: | Height: | Size: 156 KiB |
@ -0,0 +1,211 @@
|
||||
rank,feature,ig_raw,ig_normalized
|
||||
0,BCUT2D_MWLOW,0.053332374013140685,0.25374106216254844
|
||||
1,BCUT2D_CHGHI,0.015341146022911046,0.0729890382469207
|
||||
2,BCUT2D_CHGLO,0.013885965751178925,0.06606568269375675
|
||||
3,BCUT2D_LOGPHI,0.013335606504995927,0.06344722172550799
|
||||
4,MaxEStateIndex,0.008946024130596997,0.042562771806673505
|
||||
5,SPS,0.008333530961741106,0.0396486943798088
|
||||
6,BCUT2D_MRHI,0.005276272018388418,0.025103080276804083
|
||||
7,BCUT2D_LOGPLOW,0.004162076472863581,0.019802038153522775
|
||||
8,MaxAbsEStateIndex,0.003124883096615993,0.014867351599120048
|
||||
9,MinAbsPartialCharge,0.002695026387500681,0.012822209226088944
|
||||
10,MolWt,0.002512539076247597,0.011953983780562442
|
||||
11,FractionCSP3,0.0023864069575204737,0.01135388115301492
|
||||
12,MaxPartialCharge,0.0020888654791870738,0.009938258988302553
|
||||
13,MaxAbsPartialCharge,0.0020580464139418023,0.009791630181786921
|
||||
14,Kappa1,0.0019512299468754705,0.009283426219158447
|
||||
15,LabuteASA,0.0019494957758459945,0.009275175500769608
|
||||
16,HeavyAtomMolWt,0.0017156926901091079,0.008162803430155581
|
||||
17,SlogP_VSA2,0.0016252978385722663,0.007732729088493374
|
||||
18,Chi0,0.0016084974742613157,0.0076527974828999685
|
||||
19,qed,0.0014944762698370757,0.007110315321642134
|
||||
20,fr_unbrch_alkane,0.0014858090426795984,0.007069078990696121
|
||||
21,Chi1,0.0014671115047414688,0.006980121144284173
|
||||
22,SMR_VSA5,0.0014290820456453926,0.006799187227070438
|
||||
23,NumHeteroatoms,0.0014133263110247926,0.006724225688009806
|
||||
24,FpDensityMorgan3,0.0013163286896564494,0.006262737146975052
|
||||
25,PEOE_VSA6,0.0012802885958943,0.006091268093874351
|
||||
26,MinPartialCharge,0.0012766542140054927,0.00607397668433494
|
||||
27,NumHAcceptors,0.0012755673085782615,0.006068805481239651
|
||||
28,Chi0v,0.0012704247434828602,0.006044338542467608
|
||||
29,PEOE_VSA2,0.001201912864982489,0.005718377488921552
|
||||
30,Kappa3,0.001153117298488931,0.0054862213342405704
|
||||
31,fr_C_O,0.001128805602370165,0.005370552836254172
|
||||
32,Ipc,0.0011249112968146737,0.005352024779959652
|
||||
33,NumValenceElectrons,0.00111939363454917,0.00532577322994318
|
||||
34,Chi2v,0.001064882889305516,0.005066425795043904
|
||||
35,VSA_EState8,0.001058764883796688,0.00503731797367177
|
||||
36,PEOE_VSA1,0.001046492985165465,0.004978931587334076
|
||||
37,Chi1v,0.001043374491428188,0.00496409463458472
|
||||
38,TPSA,0.001013848464237276,0.0048236177546502855
|
||||
39,ExactMolWt,0.0010128318971557677,0.004818781202447344
|
||||
40,FpDensityMorgan2,0.0010091990027346546,0.00480149686987834
|
||||
41,MolLogP,0.001000211711270274,0.004758737759219316
|
||||
42,fr_amide,0.0009882108659633449,0.004701640971548128
|
||||
43,Chi2n,0.0009691356328362671,0.004610886153218264
|
||||
44,Chi1n,0.0009597190231726626,0.004566084462271141
|
||||
45,PEOE_VSA14,0.0009071783337019447,0.004316110021797747
|
||||
46,Chi0n,0.0008487116715382006,0.00403794140033582
|
||||
47,NOCount,0.0008181686173350611,0.003892625779972035
|
||||
48,BalabanJ,0.0008114755835794854,0.003860782129175408
|
||||
49,FpDensityMorgan1,0.0008017798658722243,0.003814652517377844
|
||||
50,HeavyAtomCount,0.0007685718631431709,0.0036566577901472382
|
||||
51,EState_VSA5,0.0007507167756725658,0.0035717080960143604
|
||||
52,Chi3v,0.0007497036717485959,0.0035668880205816443
|
||||
53,Chi4n,0.0007475180372910496,0.0035564893608741235
|
||||
54,fr_NH0,0.0007390684302786517,0.003516288407928476
|
||||
55,SlogP_VSA3,0.0007282908299223219,0.003465011490060451
|
||||
56,SMR_VSA6,0.0007265338136084126,0.003456652079965217
|
||||
57,SlogP_VSA5,0.0007110880311044149,0.0033831652095414394
|
||||
58,Kappa2,0.0007019222693909374,0.003339556985536006
|
||||
59,EState_VSA4,0.0006885115652136152,0.0032757524693248392
|
||||
60,Chi4v,0.0006615149573164618,0.0031473098846965656
|
||||
61,VSA_EState7,0.0006068811562011739,0.002887376983124345
|
||||
62,VSA_EState2,0.0006064971586460924,0.0028855500262468916
|
||||
63,PEOE_VSA7,0.0005828110496020016,0.002772857902962361
|
||||
64,SMR_VSA1,0.000582562341378156,0.0027716746162616494
|
||||
65,fr_ester,0.0005808372733423156,0.002763467207463216
|
||||
66,MolMR,0.0005777489932616045,0.0027487740031490403
|
||||
67,BertzCT,0.0005606361905611596,0.002667355899902425
|
||||
68,NumRotatableBonds,0.0005599652028128477,0.0026641635210311455
|
||||
69,VSA_EState5,0.0005500547730384193,0.0026170123670841787
|
||||
70,PEOE_VSA12,0.0005464093273649953,0.0025996683190393165
|
||||
71,fr_ether,0.0005456070069179859,0.0025958510945825776
|
||||
72,EState_VSA3,0.0005396609192486873,0.0025675612119580448
|
||||
73,EState_VSA2,0.0005325340675702121,0.0025336535724007716
|
||||
74,PEOE_VSA9,0.000509755000727925,0.002425276911459155
|
||||
75,BCUT2D_MWHI,0.00048218619599065747,0.0022941119684760703
|
||||
76,fr_C_O_noCOO,0.0004804453515628628,0.0022858294998565495
|
||||
77,fr_Al_OH,0.0004646957696309545,0.0022108972336305267
|
||||
78,SMR_VSA3,0.0004324500750859148,0.002057480909391679
|
||||
79,VSA_EState1,0.000432198622437696,0.002056284565459438
|
||||
80,VSA_EState6,0.000423522852725143,0.0020150075913386452
|
||||
81,Chi3n,0.00039949166333677687,0.0019006736687772576
|
||||
82,AvgIpc,0.0003865750104769076,0.0018392197155847633
|
||||
83,EState_VSA10,0.0003863243619896519,0.0018380271976336587
|
||||
84,MinEStateIndex,0.0003662380502983998,0.0017424619399871394
|
||||
85,EState_VSA9,0.0003591933570463285,0.0017089451880805118
|
||||
86,SMR_VSA10,0.0003462139201856692,0.0016471925255329201
|
||||
87,fr_NH1,0.0003401252878783136,0.0016182244539371393
|
||||
88,BCUT2D_MRLOW,0.00033646228683880633,0.0016007968821917286
|
||||
89,PEOE_VSA11,0.0003207694350076865,0.0015261345224961574
|
||||
90,SlogP_VSA1,0.0003042975198550516,0.001447765589479016
|
||||
91,EState_VSA8,0.00030400615064765484,0.0014463793333159562
|
||||
92,NumAliphaticRings,0.0003028899070212873,0.0014410685469759955
|
||||
93,NumHDonors,0.00029951047212071845,0.0014249901064968928
|
||||
94,PEOE_VSA8,0.00029044374402162294,0.0013818530577385407
|
||||
95,HallKierAlpha,0.00028614997078980973,0.0013614244418989952
|
||||
96,MinAbsEStateIndex,0.0002857294316334796,0.0013594236299309802
|
||||
97,EState_VSA1,0.0002797949851097474,0.0013311891327396938
|
||||
98,NHOHCount,0.0002466239077499931,0.0011733700864646063
|
||||
99,PEOE_VSA10,0.0002457454007319216,0.0011691903868354884
|
||||
100,NumSaturatedHeterocycles,0.00019380007825020687,0.0009220485420408278
|
||||
101,VSA_EState3,0.00019264619355530415,0.0009165586696412683
|
||||
102,EState_VSA6,0.00019191891894805232,0.000913098493064796
|
||||
103,fr_SH,0.00019035038058313577,0.0009056358102549407
|
||||
104,fr_phenol,0.00018009022719279934,0.000856820765596078
|
||||
105,NumAliphaticHeterocycles,0.00016171843692534813,0.0007694127388102828
|
||||
106,RingCount,0.0001567618249207889,0.0007458305147290033
|
||||
107,fr_NH2,0.00015534255742569338,0.0007390780224883693
|
||||
108,fr_oxazole,0.00015391090551865192,0.0007322666085533693
|
||||
109,fr_Al_OH_noTert,0.000152980890755542,0.000727841848955002
|
||||
110,PEOE_VSA13,0.00015012118563561245,0.0007142361427019143
|
||||
111,EState_VSA7,0.00014118608762483207,0.000671725354428674
|
||||
112,NumAromaticRings,0.00013902020377047083,0.0006614206627682029
|
||||
113,SlogP_VSA12,0.00012994908488620768,0.0006182627238373659
|
||||
114,SlogP_VSA11,0.00012837067979377874,0.0006107530977971485
|
||||
115,VSA_EState4,0.00012391427119038247,0.0005895507066908108
|
||||
116,fr_phenol_noOrthoHbond,0.00010409149134352364,0.0004952392625365153
|
||||
117,VSA_EState10,9.740767597444317e-05,0.0004634394703384224
|
||||
118,SlogP_VSA8,9.561795532435611e-05,0.0004549244618256672
|
||||
119,fr_benzene,9.294710454943059e-05,0.0004422172736487395
|
||||
120,NumAromaticHeterocycles,8.770310683156147e-05,0.0004172677457956903
|
||||
121,PEOE_VSA4,8.639745691495415e-05,0.00041105581537289015
|
||||
122,NumAromaticCarbocycles,8.553707886181716e-05,0.00040696236847306654
|
||||
123,fr_Ndealkylation2,7.995981939451655e-05,0.00038042727103224577
|
||||
124,PEOE_VSA5,7.768856287315365e-05,0.00036962124462074124
|
||||
125,SMR_VSA7,7.611640805215656e-05,0.00036214135568751125
|
||||
126,fr_Ar_OH,7.097060037290515e-05,0.00033765898957540573
|
||||
127,fr_imidazole,6.60447357968993e-05,0.00031422305347256825
|
||||
128,VSA_EState9,6.574292361618105e-05,0.00031278711245688845
|
||||
129,SMR_VSA4,6.198426100870348e-05,0.00029490440875243643
|
||||
130,fr_priamide,5.8950847748806914e-05,0.00028047224598476243
|
||||
131,NumSaturatedRings,5.7748337234966836e-05,0.0002747510250436464
|
||||
132,fr_Nhpyrrole,5.633497515306997e-05,0.0002680266291674677
|
||||
133,SlogP_VSA6,5.5943427547820704e-05,0.00026616375118609996
|
||||
134,fr_allylic_oxid,5.099672095612746e-05,0.000242628654389669
|
||||
135,fr_Ar_N,4.788092027415579e-05,0.0002278045144716619
|
||||
136,SlogP_VSA10,4.532377244070704e-05,0.00021563829424666172
|
||||
137,fr_morpholine,4.500718837211555e-05,0.00021413207256959268
|
||||
138,PEOE_VSA3,3.9860602081127347e-05,0.00018964600203268402
|
||||
139,fr_piperzine,3.108773217744888e-05,0.00014790705137159496
|
||||
140,fr_aniline,3.065292949543326e-05,0.0001458383773924733
|
||||
141,fr_Ndealkylation1,2.9208873459201216e-05,0.00013896794795377108
|
||||
142,fr_para_hydroxylation,2.872687568071086e-05,0.00013667473242498182
|
||||
143,SMR_VSA9,2.599899842690257e-05,0.0001236962276305051
|
||||
144,fr_alkyl_halide,2.358176284619006e-05,0.00011219567219683975
|
||||
145,fr_methoxy,2.2889095196242206e-05,0.00010890014619643897
|
||||
146,SlogP_VSA4,1.8931971023617852e-05,9.007321585159063e-05
|
||||
147,fr_Ar_NH,1.6998330023921577e-05,8.087347310278493e-05
|
||||
148,fr_halogen,1.0934707390459273e-05,5.2024390795132584e-05
|
||||
149,fr_bicyclic,1.0036306895872215e-05,4.775004336616362e-05
|
||||
150,fr_quatN,5.631654705704883e-06,2.6793895325308063e-05
|
||||
151,fr_thiazole,3.5727953597668267e-06,1.699839743217297e-05
|
||||
152,fr_nitroso,0.0,0.0
|
||||
153,SlogP_VSA9,0.0,0.0
|
||||
154,fr_nitro_arom,0.0,0.0
|
||||
155,fr_nitro,0.0,0.0
|
||||
156,fr_oxime,0.0,0.0
|
||||
157,fr_nitrile,0.0,0.0
|
||||
158,SlogP_VSA7,0.0,0.0
|
||||
159,fr_nitro_arom_nonortho,0.0,0.0
|
||||
160,fr_COO2,0.0,0.0
|
||||
161,fr_phos_acid,0.0,0.0
|
||||
162,fr_phos_ester,0.0,0.0
|
||||
163,fr_piperdine,0.0,0.0
|
||||
164,fr_lactam,0.0,0.0
|
||||
165,EState_VSA11,0.0,0.0
|
||||
166,fr_prisulfonamd,0.0,0.0
|
||||
167,fr_pyridine,0.0,0.0
|
||||
168,fr_sulfide,0.0,0.0
|
||||
169,fr_sulfonamd,0.0,0.0
|
||||
170,fr_sulfone,0.0,0.0
|
||||
171,fr_term_acetylene,0.0,0.0
|
||||
172,fr_tetrazole,0.0,0.0
|
||||
173,fr_thiocyan,0.0,0.0
|
||||
174,fr_thiophene,0.0,0.0
|
||||
175,NumRadicalElectrons,0.0,0.0
|
||||
176,fr_lactone,0.0,0.0
|
||||
177,NumAliphaticCarbocycles,0.0,0.0
|
||||
178,fr_ketone_Topliss,0.0,0.0
|
||||
179,fr_ketone,0.0,0.0
|
||||
180,fr_C_S,0.0,0.0
|
||||
181,fr_HOCCN,0.0,0.0
|
||||
182,fr_Imine,0.0,0.0
|
||||
183,fr_N_O,0.0,0.0
|
||||
184,fr_Ar_COO,0.0,0.0
|
||||
185,fr_ArN,0.0,0.0
|
||||
186,SMR_VSA2,0.0,0.0
|
||||
187,fr_aldehyde,0.0,0.0
|
||||
188,fr_alkyl_carbamate,0.0,0.0
|
||||
189,fr_Al_COO,0.0,0.0
|
||||
190,NumSaturatedCarbocycles,0.0,0.0
|
||||
191,fr_amidine,0.0,0.0
|
||||
192,fr_aryl_methyl,0.0,0.0
|
||||
193,fr_azide,0.0,0.0
|
||||
194,fr_azo,0.0,0.0
|
||||
195,fr_barbitur,0.0,0.0
|
||||
196,SMR_VSA8,0.0,0.0
|
||||
197,fr_benzodiazepine,0.0,0.0
|
||||
198,fr_diazo,0.0,0.0
|
||||
199,fr_dihydropyridine,0.0,0.0
|
||||
200,fr_epoxide,0.0,0.0
|
||||
201,fr_furan,0.0,0.0
|
||||
202,fr_guanido,0.0,0.0
|
||||
203,fr_hdrzine,0.0,0.0
|
||||
204,fr_hdrzone,0.0,0.0
|
||||
205,fr_COO,0.0,0.0
|
||||
206,fr_imide,0.0,0.0
|
||||
207,fr_isocyan,0.0,0.0
|
||||
208,fr_isothiocyan,0.0,0.0
|
||||
209,fr_urea,0.0,0.0
|
||||
|
Binary file not shown.
|
After Width: | Height: | Size: 158 KiB |
211
reports/feature_importance/desc/desc_importance_biodist_lung.csv
Normal file
211
reports/feature_importance/desc/desc_importance_biodist_lung.csv
Normal file
@ -0,0 +1,211 @@
|
||||
rank,feature,ig_raw,ig_normalized
|
||||
0,BCUT2D_MWLOW,0.014726849987524234,0.16303564830118875
|
||||
1,BCUT2D_CHGLO,0.005983707201308257,0.0662434657537913
|
||||
2,MaxEStateIndex,0.005973841242521892,0.06613424327999612
|
||||
3,BCUT2D_CHGHI,0.005914109336186457,0.06547297287377121
|
||||
4,BCUT2D_LOGPHI,0.004304677330406679,0.04765553121576051
|
||||
5,SPS,0.003359709794079829,0.03719413621009813
|
||||
6,BCUT2D_LOGPLOW,0.0027714327666110315,0.03068153326817088
|
||||
7,MaxAbsEStateIndex,0.0022804269717924294,0.0252457850840238
|
||||
8,BCUT2D_MRHI,0.002105488260146048,0.023309101659503
|
||||
9,VSA_EState8,0.0013168601086800868,0.014578483635163635
|
||||
10,HeavyAtomMolWt,0.001273657181813157,0.014100199603193071
|
||||
11,MolWt,0.001179703006739548,0.01306006679429601
|
||||
12,MinAbsPartialCharge,0.0011484672769491167,0.012714267287893904
|
||||
13,FractionCSP3,0.001137112911060617,0.012588567195528689
|
||||
14,MaxPartialCharge,0.000986173060166036,0.01091756650862485
|
||||
15,MaxAbsPartialCharge,0.0008377721056063184,0.009274673027965025
|
||||
16,Kappa1,0.0007683137189186859,0.008505724263418226
|
||||
17,SlogP_VSA2,0.0007636962766158913,0.008454606223921171
|
||||
18,fr_C_O,0.0007623506351057147,0.008439709111763548
|
||||
19,Kappa3,0.0007335238706367486,0.008120578392186384
|
||||
20,Chi2v,0.0007194789348853568,0.007965091970615137
|
||||
21,MolLogP,0.0007183752403415092,0.00795287336611824
|
||||
22,Chi0,0.0006349145232038025,0.0070289098479351065
|
||||
23,SMR_VSA5,0.0006291973363537743,0.006965616932929996
|
||||
24,BalabanJ,0.0006077507422251615,0.006728189419200112
|
||||
25,SMR_VSA6,0.0006071505645776395,0.0067215450687828455
|
||||
26,Chi1,0.0005972603786934543,0.006612054385519732
|
||||
27,NumHAcceptors,0.0005964485506636349,0.006603066930003935
|
||||
28,Kappa2,0.000596009100102834,0.006598201931233853
|
||||
29,HeavyAtomCount,0.0005897211709304583,0.006528590533687284
|
||||
30,fr_ether,0.0005879737616570559,0.006509245595429747
|
||||
31,fr_NH0,0.0005831658318947979,0.006456018737925232
|
||||
32,FpDensityMorgan1,0.0005671145573399219,0.006278320862593338
|
||||
33,PEOE_VSA2,0.0005600679684566087,0.006200310616826175
|
||||
34,BertzCT,0.000532888789850104,0.005899419726502776
|
||||
35,Chi3v,0.0005237404204482026,0.005798141426146538
|
||||
36,fr_amide,0.000518087918834696,0.005735564618080845
|
||||
37,Chi4n,0.0005115182808469074,0.005662834523773468
|
||||
38,fr_NH1,0.0005044510123743243,0.005584595341726917
|
||||
39,SMR_VSA1,0.0004918257258541867,0.005444825345119183
|
||||
40,SlogP_VSA5,0.0004812487617386174,0.005327731587587797
|
||||
41,LabuteASA,0.00047486266486935266,0.0052570334108509665
|
||||
42,Chi4v,0.000471670109563622,0.005221689781734887
|
||||
43,Chi0v,0.0004688625485931293,0.005190608286143016
|
||||
44,ExactMolWt,0.0004680029606255084,0.005181092097569648
|
||||
45,AvgIpc,0.0004630921788864821,0.0051267266029006555
|
||||
46,PEOE_VSA14,0.00045694816689562464,0.005058708460599464
|
||||
47,NOCount,0.0004557883189658625,0.005045868202206138
|
||||
48,qed,0.00045283487671843076,0.005013171707576393
|
||||
49,FpDensityMorgan3,0.00045112538421526223,0.0049942465322159995
|
||||
50,MinPartialCharge,0.0004426484371238668,0.004900401306262634
|
||||
51,FpDensityMorgan2,0.0004415663679115627,0.004888422108016967
|
||||
52,PEOE_VSA6,0.0004407714103593667,0.004879621419478414
|
||||
53,SMR_VSA10,0.0004385381540820903,0.004854897844151924
|
||||
54,NumValenceElectrons,0.0004215732652334272,0.004667085674262063
|
||||
55,TPSA,0.0004134462152236791,0.004577114032788297
|
||||
56,Chi0n,0.00040604726817358727,0.00449520295675508
|
||||
57,PEOE_VSA7,0.00040484568625227455,0.004481900676383231
|
||||
58,MolMR,0.0004030156280970024,0.004461640762143157
|
||||
59,PEOE_VSA9,0.0003831554908884336,0.004241776341177876
|
||||
60,Chi2n,0.0003732035852247278,0.004131602380480982
|
||||
61,VSA_EState2,0.0003729404150090489,0.004128688917876072
|
||||
62,Ipc,0.0003711811605269887,0.004109212845582782
|
||||
63,VSA_EState7,0.00036041070472384913,0.003989977011317361
|
||||
64,EState_VSA9,0.0003406340798002362,0.0037710371247589914
|
||||
65,PEOE_VSA8,0.00032215749922579097,0.0035664895606230275
|
||||
66,Chi1v,0.0003190714228384238,0.003532324721234589
|
||||
67,fr_C_O_noCOO,0.00030916359414557816,0.003422638720795688
|
||||
68,Chi3n,0.0003042855278450862,0.0033686354069552794
|
||||
69,NumRotatableBonds,0.0002884544826740879,0.0031933756117563327
|
||||
70,Chi1n,0.0002852688340188245,0.003158108443678253
|
||||
71,fr_unbrch_alkane,0.00028413932989275096,0.0031456041105989273
|
||||
72,NumHeteroatoms,0.00028258950722529375,0.0031284465824408477
|
||||
73,fr_NH2,0.00028062106111530265,0.003106654625032425
|
||||
74,VSA_EState1,0.000277502136564881,0.0030721261354700775
|
||||
75,EState_VSA3,0.0002702121199411247,0.0029914209889256773
|
||||
76,SMR_VSA3,0.0002581342579650695,0.0028577113321405145
|
||||
77,fr_ester,0.0002520315781646559,0.0027901507636226125
|
||||
78,BCUT2D_MRLOW,0.00024726827619572854,0.002737417964333132
|
||||
79,PEOE_VSA1,0.00024153148256402318,0.0026739079897148293
|
||||
80,MinAbsEStateIndex,0.00024060646903329276,0.002663667498313222
|
||||
81,VSA_EState5,0.0002310046458168792,0.0025573691742121723
|
||||
82,NumHDonors,0.0002288127734575211,0.0025331037453251984
|
||||
83,EState_VSA10,0.00020485750440433082,0.002267903595692055
|
||||
84,EState_VSA2,0.00019720229131005691,0.002183155490648139
|
||||
85,BCUT2D_MWHI,0.00019455510307497584,0.002153849423807821
|
||||
86,HallKierAlpha,0.00019101569345292494,0.002114665895570392
|
||||
87,SlogP_VSA3,0.00019024641813881194,0.00210614952583316
|
||||
88,PEOE_VSA12,0.0001879901443133234,0.002081171131526492
|
||||
89,SMR_VSA4,0.00018017947286169306,0.0019947020030392114
|
||||
90,EState_VSA4,0.00017487012445828573,0.0019359241204818622
|
||||
91,SlogP_VSA1,0.0001544305276479841,0.0017096447111169645
|
||||
92,EState_VSA5,0.00014937602583444504,0.001653688143303211
|
||||
93,MinEStateIndex,0.00014794413838120743,0.0016378362333950706
|
||||
94,EState_VSA8,0.00013287128988858125,0.0014709701603500755
|
||||
95,NHOHCount,0.0001325853950941652,0.0014678051221244507
|
||||
96,fr_Al_OH_noTert,0.000128723110860007,0.0014250471654281525
|
||||
97,RingCount,0.0001261160017222519,0.0013961847998288602
|
||||
98,fr_Al_OH,0.00012503029004571896,0.0013841652771745471
|
||||
99,VSA_EState4,0.00011345160273392428,0.0012559818031828666
|
||||
100,VSA_EState6,9.648874915207688e-05,0.0010681921649983632
|
||||
101,fr_SH,9.287757318595466e-05,0.0010282141374320362
|
||||
102,NumAliphaticRings,9.122970734158816e-05,0.001009971208599511
|
||||
103,SlogP_VSA12,8.133196165453642e-05,0.000900396833483597
|
||||
104,EState_VSA1,7.787925661476869e-05,0.0008621731804262097
|
||||
105,VSA_EState10,7.527730412731738e-05,0.0008333679022438501
|
||||
106,EState_VSA7,7.226303957837879e-05,0.0007999980658359415
|
||||
107,fr_priamide,6.933647167324174e-05,0.0007675990873635816
|
||||
108,VSA_EState3,6.752581373213399e-05,0.0007475539459022185
|
||||
109,EState_VSA6,6.700054164994797e-05,0.0007417388480010203
|
||||
110,PEOE_VSA11,6.171022468909897e-05,0.0006831716556848453
|
||||
111,SlogP_VSA4,6.141384994362038e-05,0.0006798905976982334
|
||||
112,NumAliphaticHeterocycles,5.68150724511404e-05,0.0006289791895889265
|
||||
113,NumAromaticRings,5.078092299774762e-05,0.0005621772958429074
|
||||
114,fr_Nhpyrrole,5.04962162670908e-05,0.0005590254102429544
|
||||
115,fr_imidazole,5.009304063920676e-05,0.0005545619981808367
|
||||
116,NumSaturatedRings,4.891941388834663e-05,0.000541569199425353
|
||||
117,fr_thiazole,4.760692269563074e-05,0.0005270390824841667
|
||||
118,PEOE_VSA10,4.7138122984220716e-05,0.0005218491698458298
|
||||
119,fr_phenol,4.5939244548357274e-05,0.0005085768187869887
|
||||
120,PEOE_VSA5,4.484848801994766e-05,0.0004965014463958348
|
||||
121,NumSaturatedHeterocycles,3.9724862885263155e-05,0.00043977963920738635
|
||||
122,fr_alkyl_halide,3.9223910877958415e-05,0.0004342337800896593
|
||||
123,fr_morpholine,3.773931940698095e-05,0.00041779840299691577
|
||||
124,NumAromaticCarbocycles,3.677642123774598e-05,0.0004071385044169586
|
||||
125,SlogP_VSA10,3.604217717300546e-05,0.00039900995301542463
|
||||
126,NumAromaticHeterocycles,3.497050131588376e-05,0.00038714581585896674
|
||||
127,fr_Ndealkylation2,3.188217258619586e-05,0.0003529560416004934
|
||||
128,PEOE_VSA13,3.163994930284876e-05,0.00035027447493365076
|
||||
129,fr_Ar_N,3.106722352227755e-05,0.00034393403424108355
|
||||
130,SlogP_VSA6,2.6798901140269738e-05,0.0002966809755558497
|
||||
131,PEOE_VSA4,2.627467519129575e-05,0.00029087745901839034
|
||||
132,SlogP_VSA8,2.4101717520049498e-05,0.0002668214278261944
|
||||
133,fr_methoxy,2.3050563703068464e-05,0.00025518448277949725
|
||||
134,SMR_VSA7,2.2765669709381006e-05,0.00025203052405802607
|
||||
135,fr_phenol_noOrthoHbond,2.2536665185915026e-05,0.00024949529751746853
|
||||
136,PEOE_VSA3,2.0895199675349645e-05,0.0002313232244736215
|
||||
137,VSA_EState9,1.9283572716270772e-05,0.00021348148327875042
|
||||
138,fr_benzene,1.717865135955054e-05,0.000190178657602749
|
||||
139,SMR_VSA9,1.6814687998619967e-05,0.00018614935041502968
|
||||
140,SlogP_VSA11,1.653894589888514e-05,0.00018309670901294557
|
||||
141,fr_allylic_oxid,1.5657264259274564e-05,0.0001733359293600708
|
||||
142,fr_Ar_OH,1.3404273669065547e-05,0.00014839388256782563
|
||||
143,fr_Ar_NH,1.2488529249661664e-05,0.0001382560061569037
|
||||
144,fr_halogen,1.1228239771194224e-05,0.00012430379557940949
|
||||
145,fr_piperzine,9.760095654955483e-06,0.00010805050122295639
|
||||
146,fr_aniline,9.218204481233575e-06,0.00010205141934928439
|
||||
147,fr_oxazole,9.151243200703294e-06,0.00010131011514698855
|
||||
148,fr_Ndealkylation1,5.7394304739144555e-06,6.353916614801821e-05
|
||||
149,fr_para_hydroxylation,5.128272086889107e-06,5.6773251921432317e-05
|
||||
150,fr_quatN,4.448571954593387e-06,4.924853673705052e-05
|
||||
151,fr_bicyclic,2.7881858433087463e-06,3.0867000542079776e-05
|
||||
152,fr_nitrile,0.0,0.0
|
||||
153,SMR_VSA2,0.0,0.0
|
||||
154,fr_nitro_arom,0.0,0.0
|
||||
155,fr_nitroso,0.0,0.0
|
||||
156,fr_nitro_arom_nonortho,0.0,0.0
|
||||
157,fr_oxime,0.0,0.0
|
||||
158,fr_lactone,0.0,0.0
|
||||
159,fr_nitro,0.0,0.0
|
||||
160,fr_Al_COO,0.0,0.0
|
||||
161,fr_phos_acid,0.0,0.0
|
||||
162,fr_phos_ester,0.0,0.0
|
||||
163,fr_piperdine,0.0,0.0
|
||||
164,fr_ketone_Topliss,0.0,0.0
|
||||
165,fr_prisulfonamd,0.0,0.0
|
||||
166,fr_pyridine,0.0,0.0
|
||||
167,fr_sulfide,0.0,0.0
|
||||
168,fr_sulfonamd,0.0,0.0
|
||||
169,fr_sulfone,0.0,0.0
|
||||
170,fr_term_acetylene,0.0,0.0
|
||||
171,fr_tetrazole,0.0,0.0
|
||||
172,fr_thiocyan,0.0,0.0
|
||||
173,fr_thiophene,0.0,0.0
|
||||
174,NumRadicalElectrons,0.0,0.0
|
||||
175,fr_lactam,0.0,0.0
|
||||
176,fr_furan,0.0,0.0
|
||||
177,fr_ketone,0.0,0.0
|
||||
178,fr_amidine,0.0,0.0
|
||||
179,fr_ArN,0.0,0.0
|
||||
180,fr_Ar_COO,0.0,0.0
|
||||
181,fr_COO,0.0,0.0
|
||||
182,fr_COO2,0.0,0.0
|
||||
183,NumAliphaticCarbocycles,0.0,0.0
|
||||
184,fr_C_S,0.0,0.0
|
||||
185,fr_HOCCN,0.0,0.0
|
||||
186,fr_Imine,0.0,0.0
|
||||
187,EState_VSA11,0.0,0.0
|
||||
188,SlogP_VSA9,0.0,0.0
|
||||
189,fr_N_O,0.0,0.0
|
||||
190,SlogP_VSA7,0.0,0.0
|
||||
191,fr_aldehyde,0.0,0.0
|
||||
192,fr_alkyl_carbamate,0.0,0.0
|
||||
193,fr_aryl_methyl,0.0,0.0
|
||||
194,fr_isothiocyan,0.0,0.0
|
||||
195,fr_azide,0.0,0.0
|
||||
196,fr_azo,0.0,0.0
|
||||
197,fr_barbitur,0.0,0.0
|
||||
198,fr_benzodiazepine,0.0,0.0
|
||||
199,fr_diazo,0.0,0.0
|
||||
200,fr_dihydropyridine,0.0,0.0
|
||||
201,fr_epoxide,0.0,0.0
|
||||
202,SMR_VSA8,0.0,0.0
|
||||
203,NumSaturatedCarbocycles,0.0,0.0
|
||||
204,fr_guanido,0.0,0.0
|
||||
205,fr_hdrzine,0.0,0.0
|
||||
206,fr_hdrzone,0.0,0.0
|
||||
207,fr_imide,0.0,0.0
|
||||
208,fr_isocyan,0.0,0.0
|
||||
209,fr_urea,0.0,0.0
|
||||
|
BIN
reports/feature_importance/desc/desc_importance_biodist_lung.png
Normal file
BIN
reports/feature_importance/desc/desc_importance_biodist_lung.png
Normal file
Binary file not shown.
|
After Width: | Height: | Size: 154 KiB |
@ -0,0 +1,211 @@
|
||||
rank,feature,ig_raw,ig_normalized
|
||||
0,BCUT2D_MWLOW,0.004274957260089493,0.17249052820491348
|
||||
1,BCUT2D_CHGHI,0.0025441550751529565,0.10265427840538412
|
||||
2,BCUT2D_CHGLO,0.0020798469932270898,0.08391988144452972
|
||||
3,MaxEStateIndex,0.0016625275886545318,0.06708143367876807
|
||||
4,BCUT2D_LOGPHI,0.0015631652454748935,0.06307225603885526
|
||||
5,BCUT2D_MRHI,0.0007884916679384737,0.03181490153308185
|
||||
6,BCUT2D_LOGPLOW,0.0007855184383449213,0.03169493449905924
|
||||
7,MaxAbsEStateIndex,0.0006295833643009225,0.02540310006631954
|
||||
8,SPS,0.0005112410365806192,0.02062809779716311
|
||||
9,FractionCSP3,0.00040155119353596866,0.016202215194283064
|
||||
10,MinAbsPartialCharge,0.0002863410206763058,0.011553592445075363
|
||||
11,MaxAbsPartialCharge,0.00026874399311872506,0.010843568836984372
|
||||
12,Kappa1,0.0002333491580784406,0.009415420338560172
|
||||
13,Kappa2,0.00022015026469413617,0.008882857331946312
|
||||
14,MinPartialCharge,0.0002171091250103434,0.0087601501892809
|
||||
15,LabuteASA,0.0002096070323495739,0.008457447765146899
|
||||
16,NumHAcceptors,0.0002094262248144212,0.008450152350165075
|
||||
17,SlogP_VSA2,0.0002019567672807627,0.008148766722894978
|
||||
18,MolWt,0.00020139323708051092,0.008126028806235943
|
||||
19,Chi2n,0.00018949559405871902,0.007645970035033298
|
||||
20,MaxPartialCharge,0.00018569617616925253,0.007492667075786507
|
||||
21,VSA_EState7,0.0001852950709920548,0.00747648285693443
|
||||
22,HeavyAtomCount,0.0001751358313575405,0.007066567036938377
|
||||
23,Chi0v,0.00016912558129982704,0.006824059066910883
|
||||
24,Chi1,0.00016386499414971562,0.0066117992942431895
|
||||
25,Chi0,0.0001629008957346547,0.006572898824662378
|
||||
26,NumValenceElectrons,0.00016003780139648582,0.006457375645214051
|
||||
27,VSA_EState8,0.0001572973319431325,0.006346800265209328
|
||||
28,ExactMolWt,0.00013294162014192035,0.005364070067502093
|
||||
29,Chi4v,0.000132752138436079,0.005356424657843645
|
||||
30,Ipc,0.0001289364896293357,0.005202466796261229
|
||||
31,fr_unbrch_alkane,0.00012554697726350862,0.005065703141616794
|
||||
32,FpDensityMorgan2,0.00012445410339024675,0.005021606702707287
|
||||
33,SMR_VSA5,0.00012394980066828803,0.005001258559417542
|
||||
34,Chi3v,0.00012388455127862043,0.004998625807554995
|
||||
35,FpDensityMorgan1,0.00012237864033776152,0.004937863709172549
|
||||
36,BalabanJ,0.00012201472962364277,0.00492318025212754
|
||||
37,NOCount,0.00012081415032762674,0.00487473800011837
|
||||
38,Chi1n,0.00012028352590378669,0.004853327800769457
|
||||
39,Chi0n,0.00011783310615220035,0.0047544556550240666
|
||||
40,PEOE_VSA6,0.00011661093322372556,0.004705142120136013
|
||||
41,PEOE_VSA7,0.00011179551317003892,0.0045108444235617195
|
||||
42,HeavyAtomMolWt,0.00011157699627133475,0.004502027471020212
|
||||
43,Chi1v,0.00011101951083604183,0.004479533454975194
|
||||
44,SMR_VSA6,0.00010745485439588762,0.004335702900697705
|
||||
45,BertzCT,0.00010556817468388211,0.004259577138432069
|
||||
46,fr_ether,0.0001033690154721212,0.004170843120530941
|
||||
47,qed,9.835270047285092e-05,0.0039684395007463895
|
||||
48,NumHeteroatoms,9.700830653551555e-05,0.003914194462431876
|
||||
49,SMR_VSA10,9.562928188369874e-05,0.003858552107169008
|
||||
50,FpDensityMorgan3,9.468705242543666e-05,0.003820534029546764
|
||||
51,PEOE_VSA14,9.468658548906445e-05,0.003820515189100748
|
||||
52,MolLogP,9.392155724186983e-05,0.0037896470146555335
|
||||
53,fr_NH0,9.324447873955489e-05,0.0037623275301800208
|
||||
54,SMR_VSA1,9.309181489227815e-05,0.0037561676866886243
|
||||
55,EState_VSA3,9.189342412768532e-05,0.003707813739876024
|
||||
56,SlogP_VSA5,9.1655764659468e-05,0.003698224402553656
|
||||
57,PEOE_VSA1,8.943917103226286e-05,0.003608786922291162
|
||||
58,Kappa3,8.90284897568495e-05,0.0035922163168300826
|
||||
59,VSA_EState2,8.755742312446487e-05,0.0035328601537138846
|
||||
60,fr_C_O,8.584381582300745e-05,0.0034637177013848996
|
||||
61,Chi3n,8.397378978706011e-05,0.0033882638993764217
|
||||
62,MolMR,8.375246949195933e-05,0.003379333832411588
|
||||
63,TPSA,8.336425575538366e-05,0.0033636697711346484
|
||||
64,Chi2v,8.214614356895579e-05,0.0033145200833912467
|
||||
65,fr_amide,7.657412992030116e-05,0.0030896945427023783
|
||||
66,NumRotatableBonds,7.560946987586792e-05,0.0030507714119015383
|
||||
67,PEOE_VSA2,7.507415870429357e-05,0.003029172106663825
|
||||
68,EState_VSA4,7.383200001448069e-05,0.002979052164993189
|
||||
69,SlogP_VSA3,7.14415959905226e-05,0.002882601597740722
|
||||
70,fr_ester,6.907781974778548e-05,0.0027872254365625833
|
||||
71,SMR_VSA3,6.524772491504612e-05,0.0026326846913387837
|
||||
72,PEOE_VSA9,6.303492955800473e-05,0.002543400467725877
|
||||
73,EState_VSA9,6.247027607211206e-05,0.0025206172275415452
|
||||
74,BCUT2D_MWHI,5.8863394212620035e-05,0.00237508291707607
|
||||
75,Chi4n,5.709862351282099e-05,0.002303876069463629
|
||||
76,EState_VSA10,5.6465740454024615e-05,0.0022783398298097516
|
||||
77,EState_VSA5,5.533709770673559e-05,0.0022328001502784404
|
||||
78,MinAbsEStateIndex,5.529066648170658e-05,0.002230926693763395
|
||||
79,fr_C_O_noCOO,5.490865553590302e-05,0.002215512909294276
|
||||
80,AvgIpc,5.423432968042069e-05,0.0021883044915446347
|
||||
81,PEOE_VSA8,5.168654235639861e-05,0.0020855036552936655
|
||||
82,fr_Al_OH,4.881435880686408e-05,0.001969613734665476
|
||||
83,VSA_EState1,4.508355247293737e-05,0.0018190791875304284
|
||||
84,SlogP_VSA1,4.476272900767231e-05,0.00180613426068853
|
||||
85,NHOHCount,4.410191929340791e-05,0.001779471206598951
|
||||
86,PEOE_VSA10,4.232180599696179e-05,0.0017076452995576832
|
||||
87,EState_VSA2,4.223716201602196e-05,0.0017042299940719454
|
||||
88,BCUT2D_MRLOW,4.1591166607492344e-05,0.0016781646833668533
|
||||
89,VSA_EState5,4.13168567659759e-05,0.0016670965377512906
|
||||
90,fr_NH1,4.108568006064745e-05,0.0016577687738498705
|
||||
91,HallKierAlpha,3.913974863849873e-05,0.0015792522604824494
|
||||
92,PEOE_VSA12,3.9064657318760746e-05,0.0015762223959441223
|
||||
93,EState_VSA8,3.310350435358201e-05,0.0013356954476928453
|
||||
94,VSA_EState3,2.9067097238128717e-05,0.001172830194770987
|
||||
95,NumHDonors,2.824257718502311e-05,0.0011395615815842548
|
||||
96,fr_Al_OH_noTert,2.4799681625123438e-05,0.0010006439649742087
|
||||
97,MinEStateIndex,2.265856945839269e-05,0.00091425209106396
|
||||
98,EState_VSA1,2.2280820633807466e-05,0.0008990102792007633
|
||||
99,NumAliphaticRings,2.077566962049401e-05,0.0008382788431842162
|
||||
100,fr_NH2,2.0166168685872958e-05,0.0008136860503776811
|
||||
101,RingCount,1.9158450699691904e-05,0.0007730255718880499
|
||||
102,VSA_EState4,1.767411638224925e-05,0.0007131340700855258
|
||||
103,fr_oxazole,1.5829170183082257e-05,0.0006386922160405803
|
||||
104,VSA_EState6,1.3640112875240431e-05,0.0005503658005169412
|
||||
105,fr_piperzine,1.150409444222002e-05,0.0004641794539990793
|
||||
106,EState_VSA7,1.0783636949412495e-05,0.00043510966781811617
|
||||
107,EState_VSA6,1.0761669799989224e-05,0.0004342233138789666
|
||||
108,PEOE_VSA13,1.046459681802059e-05,0.0004222366968305179
|
||||
109,NumAromaticHeterocycles,9.727336628119728e-06,0.0003924889375329682
|
||||
110,PEOE_VSA11,9.693725018460673e-06,0.0003911327405112964
|
||||
111,NumAliphaticHeterocycles,8.086577746483967e-06,0.00032628585082787896
|
||||
112,fr_Nhpyrrole,7.824414754604084e-06,0.00031570781923740765
|
||||
113,fr_alkyl_halide,7.293651044422415e-06,0.0002942919998148483
|
||||
114,SlogP_VSA10,6.983986643401606e-06,0.0002817973307810766
|
||||
115,NumAromaticCarbocycles,6.956749390023057e-06,0.00028069833307506944
|
||||
116,NumAromaticRings,6.810578889327548e-06,0.000274800490046712
|
||||
117,SlogP_VSA6,6.797688746323831e-06,0.00027428038482926205
|
||||
118,fr_benzene,6.797410711237028e-06,0.00027426916637348243
|
||||
119,VSA_EState9,6.203514651947829e-06,0.0002503060156954646
|
||||
120,SMR_VSA4,6.105577394797581e-06,0.0002463543389443307
|
||||
121,NumSaturatedHeterocycles,5.714045322990511e-06,0.00023055638594356745
|
||||
122,SlogP_VSA12,5.664886899634552e-06,0.0002285728895260588
|
||||
123,fr_SH,5.377765047543915e-06,0.00021698779126352077
|
||||
124,PEOE_VSA5,5.110606460208825e-06,0.00020620819206749433
|
||||
125,SMR_VSA7,5.0601258979403636e-06,0.0002041713485811139
|
||||
126,fr_Ar_N,5.024790050774354e-06,0.0002027455801882609
|
||||
127,NumSaturatedRings,4.9410873264513694e-06,0.0001993682535269039
|
||||
128,fr_allylic_oxid,4.86871674044984e-06,0.00019644816805085836
|
||||
129,fr_morpholine,4.5792701930169865e-06,0.00018476927050493615
|
||||
130,fr_Ndealkylation2,4.271502728826535e-06,0.00017235114109856486
|
||||
131,SlogP_VSA11,3.7558212421582523e-06,0.000151543875292346
|
||||
132,fr_phenol,3.7183107125833215e-06,0.00015003036049769975
|
||||
133,fr_halogen,3.714878389921859e-06,0.0001498918694876556
|
||||
134,VSA_EState10,3.577223335298527e-06,0.0001443376167460603
|
||||
135,fr_Ar_NH,3.5437008648380982e-06,0.00014298501640770466
|
||||
136,SlogP_VSA4,3.538198327639121e-06,0.00014276299417679728
|
||||
137,SMR_VSA9,3.4952400562338023e-06,0.00014102966809313058
|
||||
138,PEOE_VSA4,3.4174223869382476e-06,0.00013788979789939102
|
||||
139,fr_Ar_OH,3.237205297736433e-06,0.00013061820685959612
|
||||
140,fr_aniline,2.9834844629041853e-06,0.00012038080841227459
|
||||
141,fr_methoxy,2.922225088768015e-06,0.00011790904994561118
|
||||
142,fr_phenol_noOrthoHbond,2.8849666796429165e-06,0.00011640570797537392
|
||||
143,fr_priamide,2.873873692441327e-06,0.00011595811631413414
|
||||
144,PEOE_VSA3,2.8119690776239633e-06,0.00011346032298930795
|
||||
145,fr_imidazole,2.5060754958390723e-06,0.00010111780298585319
|
||||
146,fr_para_hydroxylation,2.3805779507877144e-06,9.605409438777577e-05
|
||||
147,SlogP_VSA8,1.8501844925110401e-06,7.465321428338401e-05
|
||||
148,fr_quatN,1.441099207251688e-06,5.814700553271076e-05
|
||||
149,fr_Ndealkylation1,9.988727066839924e-07,4.030357973258114e-05
|
||||
150,fr_thiazole,8.230729198568842e-07,3.3210222713268084e-05
|
||||
151,fr_bicyclic,2.5131750177480575e-07,1.014042620565709e-05
|
||||
152,fr_nitrile,0.0,0.0
|
||||
153,fr_ketone_Topliss,0.0,0.0
|
||||
154,fr_nitro_arom,0.0,0.0
|
||||
155,fr_nitro,0.0,0.0
|
||||
156,fr_lactone,0.0,0.0
|
||||
157,fr_lactam,0.0,0.0
|
||||
158,fr_nitro_arom_nonortho,0.0,0.0
|
||||
159,fr_phos_ester,0.0,0.0
|
||||
160,fr_nitroso,0.0,0.0
|
||||
161,fr_oxime,0.0,0.0
|
||||
162,fr_phos_acid,0.0,0.0
|
||||
163,fr_term_acetylene,0.0,0.0
|
||||
164,fr_thiophene,0.0,0.0
|
||||
165,fr_piperdine,0.0,0.0
|
||||
166,fr_prisulfonamd,0.0,0.0
|
||||
167,fr_pyridine,0.0,0.0
|
||||
168,fr_sulfide,0.0,0.0
|
||||
169,fr_sulfonamd,0.0,0.0
|
||||
170,fr_thiocyan,0.0,0.0
|
||||
171,fr_sulfone,0.0,0.0
|
||||
172,fr_tetrazole,0.0,0.0
|
||||
173,fr_isothiocyan,0.0,0.0
|
||||
174,fr_ketone,0.0,0.0
|
||||
175,NumRadicalElectrons,0.0,0.0
|
||||
176,fr_isocyan,0.0,0.0
|
||||
177,fr_Al_COO,0.0,0.0
|
||||
178,fr_HOCCN,0.0,0.0
|
||||
179,fr_C_S,0.0,0.0
|
||||
180,fr_COO2,0.0,0.0
|
||||
181,fr_COO,0.0,0.0
|
||||
182,fr_Ar_COO,0.0,0.0
|
||||
183,fr_ArN,0.0,0.0
|
||||
184,NumSaturatedCarbocycles,0.0,0.0
|
||||
185,fr_imide,0.0,0.0
|
||||
186,NumAliphaticCarbocycles,0.0,0.0
|
||||
187,EState_VSA11,0.0,0.0
|
||||
188,SlogP_VSA9,0.0,0.0
|
||||
189,SlogP_VSA7,0.0,0.0
|
||||
190,SMR_VSA8,0.0,0.0
|
||||
191,SMR_VSA2,0.0,0.0
|
||||
192,fr_Imine,0.0,0.0
|
||||
193,fr_N_O,0.0,0.0
|
||||
194,fr_aldehyde,0.0,0.0
|
||||
195,fr_alkyl_carbamate,0.0,0.0
|
||||
196,fr_amidine,0.0,0.0
|
||||
197,fr_aryl_methyl,0.0,0.0
|
||||
198,fr_azide,0.0,0.0
|
||||
199,fr_azo,0.0,0.0
|
||||
200,fr_barbitur,0.0,0.0
|
||||
201,fr_benzodiazepine,0.0,0.0
|
||||
202,fr_diazo,0.0,0.0
|
||||
203,fr_dihydropyridine,0.0,0.0
|
||||
204,fr_epoxide,0.0,0.0
|
||||
205,fr_furan,0.0,0.0
|
||||
206,fr_guanido,0.0,0.0
|
||||
207,fr_hdrzine,0.0,0.0
|
||||
208,fr_hdrzone,0.0,0.0
|
||||
209,fr_urea,0.0,0.0
|
||||
|
Binary file not shown.
|
After Width: | Height: | Size: 159 KiB |
@ -0,0 +1,211 @@
|
||||
rank,feature,ig_raw,ig_normalized
|
||||
0,BCUT2D_MWLOW,0.055860074222614235,0.2153460662835151
|
||||
1,BCUT2D_CHGHI,0.029253484142188185,0.11277505128264032
|
||||
2,BCUT2D_CHGLO,0.01859970401564016,0.07170368370517281
|
||||
3,BCUT2D_LOGPHI,0.017941142253156916,0.0691648635025657
|
||||
4,MaxEStateIndex,0.012763870030094283,0.04920597116611242
|
||||
5,BCUT2D_MRHI,0.007806300581526556,0.030094054579288515
|
||||
6,SPS,0.006514097450185297,0.025112484736316016
|
||||
7,BCUT2D_LOGPLOW,0.006014996399399831,0.023188401221204837
|
||||
8,MaxAbsEStateIndex,0.005167918917371017,0.0199228344254056
|
||||
9,MaxAbsPartialCharge,0.004484532766403036,0.017288313769791976
|
||||
10,Kappa1,0.003239865473687384,0.012489999248226987
|
||||
11,MinAbsPartialCharge,0.0032006402955656065,0.0123387823383795
|
||||
12,FractionCSP3,0.0026540908380406586,0.010231780560359333
|
||||
13,LabuteASA,0.0025719519342929766,0.009915127028170816
|
||||
14,NumHAcceptors,0.0024955757395824594,0.009620689304671422
|
||||
15,MaxPartialCharge,0.002381605969594081,0.009181324660356316
|
||||
16,SMR_VSA5,0.002259749318522252,0.008711555315721651
|
||||
17,NumValenceElectrons,0.0022451779451333966,0.008655381241782308
|
||||
18,VSA_EState8,0.0021889241080813985,0.008438517181161396
|
||||
19,Chi0v,0.0019583323996699075,0.00754956352302417
|
||||
20,HeavyAtomCount,0.0018381955228676651,0.0070864240769173
|
||||
21,ExactMolWt,0.001784243945593288,0.006878435453602426
|
||||
22,Kappa2,0.001624929629051028,0.00626426313379313
|
||||
23,Chi3v,0.0015821374187563475,0.006099294964975235
|
||||
24,Chi4v,0.0015715223495664705,0.006058372831856372
|
||||
25,Chi2n,0.001531598105453537,0.005904460954031076
|
||||
26,BalabanJ,0.0015023589899334556,0.0057917412951962914
|
||||
27,MolWt,0.001489260729838769,0.005741246217525821
|
||||
28,PEOE_VSA6,0.001480374513909627,0.005706988983336328
|
||||
29,FpDensityMorgan2,0.0014133255007711275,0.00544850845984067
|
||||
30,Chi1,0.0013655933314156842,0.005264496264208607
|
||||
31,fr_unbrch_alkane,0.0013654506641117459,0.005263946267755542
|
||||
32,VSA_EState7,0.0013234071257789742,0.005101864302799305
|
||||
33,qed,0.0013100329707048917,0.005050305622916574
|
||||
34,Chi0n,0.0013013309994205145,0.005016758669907978
|
||||
35,SlogP_VSA2,0.0012723504055696282,0.004905035637470221
|
||||
36,MinPartialCharge,0.0012691469355852459,0.004892685946403847
|
||||
37,Ipc,0.0012614803832111097,0.004863130634874053
|
||||
38,BertzCT,0.0011946336643354248,0.004605429975607635
|
||||
39,NumHeteroatoms,0.001122319974969979,0.004326653608765779
|
||||
40,PEOE_VSA7,0.0011005012409165092,0.004242540248461672
|
||||
41,SlogP_VSA5,0.0010805195321738946,0.0041655088009523705
|
||||
42,HeavyAtomMolWt,0.0010269986381091906,0.003959180503662984
|
||||
43,PEOE_VSA1,0.0010027496101892755,0.003865698122079631
|
||||
44,FpDensityMorgan3,0.0009842802527853405,0.0037944969373502426
|
||||
45,SlogP_VSA3,0.0009467491319553117,0.003649810784558021
|
||||
46,EState_VSA4,0.0009439852850597608,0.003639155883628336
|
||||
47,Chi1v,0.0009351881548167355,0.0036052420834985772
|
||||
48,EState_VSA3,0.000930911358213762,0.003588754613018773
|
||||
49,Chi0,0.0009223339049547157,0.003555687689213674
|
||||
50,VSA_EState2,0.0009050123718958835,0.003488911479942021
|
||||
51,Chi2v,0.0009043983322488103,0.003486544296862164
|
||||
52,fr_C_O,0.0009026882644967739,0.0034799518179117824
|
||||
53,MolLogP,0.0008767760665302829,0.0033800577526335
|
||||
54,fr_ether,0.0008258794837958463,0.0031838464329804867
|
||||
55,Chi1n,0.000815593566248835,0.00314419321173631
|
||||
56,Kappa3,0.0007922287369645855,0.0030541195026377982
|
||||
57,NOCount,0.0007874399549114661,0.0030356582780193234
|
||||
58,fr_NH0,0.000782849231910108,0.0030179605904759816
|
||||
59,PEOE_VSA2,0.0007828032957231842,0.0030177835019688185
|
||||
60,SMR_VSA6,0.000774034342557547,0.0029839783272367043
|
||||
61,TPSA,0.0007675832952302228,0.0029591089069095533
|
||||
62,NumRotatableBonds,0.0007644270054798883,0.002946941100274052
|
||||
63,EState_VSA5,0.0007267341204413339,0.002801631330588079
|
||||
64,FpDensityMorgan1,0.0006369229333553548,0.0024554003934406893
|
||||
65,fr_ester,0.0006294323940520732,0.002426523629566811
|
||||
66,BCUT2D_MRLOW,0.0006224741776249677,0.0023996990226041537
|
||||
67,EState_VSA10,0.0006152989064350307,0.0023720376482366124
|
||||
68,PEOE_VSA14,0.0006150990461506052,0.002371267167232849
|
||||
69,fr_amide,0.0006103696358211747,0.002353034826433861
|
||||
70,fr_Al_OH,0.0005886718767697468,0.0022693878366308842
|
||||
71,AvgIpc,0.0005885222061773434,0.002268810841813728
|
||||
72,Chi4n,0.0005730912670918658,0.002209323057786172
|
||||
73,fr_NH1,0.0005725054795856735,0.0022070647894810885
|
||||
74,SMR_VSA3,0.0005656184332506247,0.0021805145502054547
|
||||
75,Chi3n,0.0005565994461723447,0.002145745470210513
|
||||
76,PEOE_VSA9,0.0005458088543146801,0.00210414667998767
|
||||
77,MolMR,0.000524223099094058,0.002020931475940591
|
||||
78,fr_C_O_noCOO,0.0005093714440280294,0.0019636768886386975
|
||||
79,SMR_VSA1,0.0005071539552208132,0.0019551282517400303
|
||||
80,PEOE_VSA8,0.0004701330810033698,0.0018124091496970944
|
||||
81,MinAbsEStateIndex,0.0004667950054323386,0.0017995405408887007
|
||||
82,SMR_VSA10,0.0004606388575080705,0.0017758079866914513
|
||||
83,PEOE_VSA12,0.0004533068369803656,0.0017475423282489134
|
||||
84,BCUT2D_MWHI,0.0004456196702146953,0.0017179075462173796
|
||||
85,EState_VSA9,0.00044031233016206327,0.0016974472296376255
|
||||
86,EState_VSA8,0.0003962585247075787,0.00152761548770983
|
||||
87,EState_VSA1,0.00037777045972703035,0.0014563421834372892
|
||||
88,VSA_EState1,0.0003742505930878075,0.001442772752226395
|
||||
89,EState_VSA2,0.000372508103239753,0.0014360552829150923
|
||||
90,PEOE_VSA10,0.00034599693261254643,0.0013338521192675088
|
||||
91,RingCount,0.0003394170587237052,0.0013084860599071734
|
||||
92,NHOHCount,0.000317415246387096,0.0012236669148606603
|
||||
93,HallKierAlpha,0.0003157612808449417,0.0012172907154332844
|
||||
94,SlogP_VSA1,0.00030804799246028034,0.0011875552319978774
|
||||
95,VSA_EState5,0.0002927946777494791,0.0011287522073605465
|
||||
96,MinEStateIndex,0.00029144295471142536,0.0011235411824379938
|
||||
97,VSA_EState3,0.00029047072548130776,0.0011197931433752938
|
||||
98,fr_oxazole,0.0002775119168875857,0.001069835664921939
|
||||
99,NumHDonors,0.0002360801930046528,0.0009101123046919172
|
||||
100,fr_Al_OH_noTert,0.00018026190117855694,0.0006949273136460446
|
||||
101,VSA_EState6,0.00015302591461578834,0.0005899299134587663
|
||||
102,NumAromaticRings,0.0001444451378069964,0.0005568501770433414
|
||||
103,EState_VSA6,0.00014000464146100397,0.0005397316279944274
|
||||
104,NumAromaticCarbocycles,0.00013343421672382832,0.0005144019960407723
|
||||
105,NumSaturatedHeterocycles,0.00012545042073160284,0.0004836236792400434
|
||||
106,EState_VSA7,0.00011966267527383137,0.0004613113526932807
|
||||
107,NumAliphaticHeterocycles,0.0001160685076420154,0.0004474554838666374
|
||||
108,SlogP_VSA10,0.00010760933083386683,0.00041484452738326655
|
||||
109,NumAromaticHeterocycles,0.00010461403749990701,0.00040329737772745115
|
||||
110,fr_Ndealkylation2,9.994708572255534e-05,0.0003853058207742261
|
||||
111,fr_piperzine,9.992521137571904e-05,0.0003852214930211883
|
||||
112,NumSaturatedRings,9.873880619323109e-05,0.0003806477846503583
|
||||
113,PEOE_VSA11,8.796036730343396e-05,0.00033909584531091136
|
||||
114,fr_Ar_N,8.213588673631465e-05,0.00031664190131371306
|
||||
115,PEOE_VSA13,7.697640434336687e-05,0.0002967515905176247
|
||||
116,fr_NH2,7.674228387254847e-05,0.00029584903313421943
|
||||
117,fr_alkyl_halide,7.168645717169121e-05,0.0002763583252002868
|
||||
118,PEOE_VSA3,6.850631866346282e-05,0.00026409857926342113
|
||||
119,SlogP_VSA11,6.706141327509098e-05,0.00025852832723873324
|
||||
120,VSA_EState4,6.601410891901791e-05,0.0002544908662002261
|
||||
121,VSA_EState9,6.575099358610552e-05,0.0002534765307789061
|
||||
122,VSA_EState10,6.46341075420982e-05,0.0002491708255070974
|
||||
123,fr_benzene,6.267958262023342e-05,0.00024163594018454483
|
||||
124,fr_SH,6.250137200428052e-05,0.00024094892077668512
|
||||
125,SlogP_VSA6,6.0207735427564416e-05,0.00023210672675611505
|
||||
126,fr_phenol_noOrthoHbond,5.7349026461776844e-05,0.00022108612323921983
|
||||
127,fr_morpholine,5.105493833056112e-05,0.00019682179601155663
|
||||
128,SMR_VSA7,5.013316042616368e-05,0.0001932682517590377
|
||||
129,fr_Nhpyrrole,4.899519110314895e-05,0.00018888126837827935
|
||||
130,SlogP_VSA12,4.7431941934003195e-05,0.00018285478946858562
|
||||
131,PEOE_VSA5,4.305599920458889e-05,0.00016598510094461611
|
||||
132,SlogP_VSA8,4.227333045359369e-05,0.0001629678361257732
|
||||
133,SMR_VSA9,4.155154447416404e-05,0.00016018528036422278
|
||||
134,NumAliphaticRings,4.112712609791596e-05,0.0001585491058862007
|
||||
135,fr_Ar_NH,3.9839404811773155e-05,0.00015358481399615988
|
||||
136,fr_Ndealkylation1,3.8910498053343866e-05,0.00015000378731197162
|
||||
137,fr_imidazole,3.7875569686905254e-05,0.00014601403692765232
|
||||
138,fr_aniline,3.436188323095741e-05,0.0001324684309295903
|
||||
139,SMR_VSA4,3.390126541196288e-05,0.00013069270404843252
|
||||
140,PEOE_VSA4,2.8754891087291428e-05,0.00011085292614151708
|
||||
141,fr_halogen,2.689001073776963e-05,0.00010366362943993186
|
||||
142,fr_priamide,2.6055459168281102e-05,0.00010044635126583069
|
||||
143,fr_phenol,2.6053092095844205e-05,0.0001004372259693647
|
||||
144,fr_methoxy,2.5389901115310774e-05,9.788055967702446e-05
|
||||
145,fr_allylic_oxid,1.925739704965389e-05,7.423915487430329e-05
|
||||
146,fr_Ar_OH,1.860304453415091e-05,7.17165617317535e-05
|
||||
147,fr_para_hydroxylation,1.771253633040146e-05,6.828356524294809e-05
|
||||
148,SlogP_VSA4,1.4481738896282615e-05,5.58285241768783e-05
|
||||
149,fr_thiazole,1.4016775087191289e-05,5.403604307753381e-05
|
||||
150,fr_quatN,7.077695134648536e-06,2.728520910170044e-05
|
||||
151,fr_bicyclic,6.4838376042641516e-06,2.4995830061646324e-05
|
||||
152,fr_nitrile,0.0,0.0
|
||||
153,fr_nitro,0.0,0.0
|
||||
154,SMR_VSA8,0.0,0.0
|
||||
155,fr_nitro_arom,0.0,0.0
|
||||
156,fr_nitro_arom_nonortho,0.0,0.0
|
||||
157,fr_lactone,0.0,0.0
|
||||
158,fr_nitroso,0.0,0.0
|
||||
159,NumRadicalElectrons,0.0,0.0
|
||||
160,fr_oxime,0.0,0.0
|
||||
161,fr_phos_acid,0.0,0.0
|
||||
162,SMR_VSA2,0.0,0.0
|
||||
163,fr_phos_ester,0.0,0.0
|
||||
164,fr_piperdine,0.0,0.0
|
||||
165,fr_ketone_Topliss,0.0,0.0
|
||||
166,fr_thiophene,0.0,0.0
|
||||
167,fr_prisulfonamd,0.0,0.0
|
||||
168,fr_pyridine,0.0,0.0
|
||||
169,fr_sulfide,0.0,0.0
|
||||
170,fr_sulfonamd,0.0,0.0
|
||||
171,fr_sulfone,0.0,0.0
|
||||
172,fr_term_acetylene,0.0,0.0
|
||||
173,fr_thiocyan,0.0,0.0
|
||||
174,fr_tetrazole,0.0,0.0
|
||||
175,fr_lactam,0.0,0.0
|
||||
176,fr_COO2,0.0,0.0
|
||||
177,fr_ketone,0.0,0.0
|
||||
178,fr_azide,0.0,0.0
|
||||
179,fr_C_S,0.0,0.0
|
||||
180,fr_HOCCN,0.0,0.0
|
||||
181,fr_Imine,0.0,0.0
|
||||
182,fr_Ar_COO,0.0,0.0
|
||||
183,fr_N_O,0.0,0.0
|
||||
184,fr_ArN,0.0,0.0
|
||||
185,fr_Al_COO,0.0,0.0
|
||||
186,NumSaturatedCarbocycles,0.0,0.0
|
||||
187,fr_aldehyde,0.0,0.0
|
||||
188,fr_alkyl_carbamate,0.0,0.0
|
||||
189,NumAliphaticCarbocycles,0.0,0.0
|
||||
190,EState_VSA11,0.0,0.0
|
||||
191,fr_amidine,0.0,0.0
|
||||
192,fr_aryl_methyl,0.0,0.0
|
||||
193,fr_azo,0.0,0.0
|
||||
194,fr_isothiocyan,0.0,0.0
|
||||
195,fr_barbitur,0.0,0.0
|
||||
196,SlogP_VSA9,0.0,0.0
|
||||
197,fr_benzodiazepine,0.0,0.0
|
||||
198,fr_diazo,0.0,0.0
|
||||
199,fr_dihydropyridine,0.0,0.0
|
||||
200,fr_epoxide,0.0,0.0
|
||||
201,SlogP_VSA7,0.0,0.0
|
||||
202,fr_furan,0.0,0.0
|
||||
203,fr_guanido,0.0,0.0
|
||||
204,fr_hdrzine,0.0,0.0
|
||||
205,fr_hdrzone,0.0,0.0
|
||||
206,fr_COO,0.0,0.0
|
||||
207,fr_imide,0.0,0.0
|
||||
208,fr_isocyan,0.0,0.0
|
||||
209,fr_urea,0.0,0.0
|
||||
|
Binary file not shown.
|
After Width: | Height: | Size: 156 KiB |
@ -0,0 +1,211 @@
|
||||
rank,feature,ig_raw,ig_normalized
|
||||
0,BCUT2D_MWLOW,0.028850912336811328,0.19788461328829826
|
||||
1,BCUT2D_CHGHI,0.01376712727847449,0.09442691537056618
|
||||
2,BCUT2D_CHGLO,0.009739153311617938,0.06679957168515549
|
||||
3,BCUT2D_LOGPHI,0.007028112829660736,0.04820490157149922
|
||||
4,MaxEStateIndex,0.0058721372430278005,0.04027621705500624
|
||||
5,BCUT2D_MRHI,0.004428830429688942,0.030376765443920994
|
||||
6,SPS,0.00418024994667516,0.02867178460387185
|
||||
7,BCUT2D_LOGPLOW,0.003457416035375256,0.02371396187232705
|
||||
8,FractionCSP3,0.003148724527382077,0.021596687417658515
|
||||
9,MaxAbsEStateIndex,0.0028880808064174522,0.019808966415043996
|
||||
10,MinAbsPartialCharge,0.0024498407064425954,0.016803135206014914
|
||||
11,MaxAbsPartialCharge,0.002331376342598946,0.015990603714671592
|
||||
12,MaxPartialCharge,0.001483164847547726,0.01017283262565337
|
||||
13,NumHAcceptors,0.001434919106723418,0.009841921434548874
|
||||
14,MolWt,0.0014181275552225358,0.009726750391204674
|
||||
15,Kappa1,0.0011822582381256022,0.008108953766425205
|
||||
16,NOCount,0.0011788280279684648,0.008085426406093634
|
||||
17,NumValenceElectrons,0.0011549742305745508,0.007921816346985404
|
||||
18,HeavyAtomMolWt,0.0011139125358740232,0.007640179583408653
|
||||
19,Chi0n,0.0009931028635253728,0.00681156192948108
|
||||
20,VSA_EState8,0.0009599171154896353,0.006583945248245113
|
||||
21,Chi1,0.0009521653853760119,0.006530777150892002
|
||||
22,SMR_VSA5,0.0009432462339769063,0.006469601864479314
|
||||
23,SlogP_VSA2,0.00094243254414917,0.00646402087296617
|
||||
24,Chi0,0.0009415915818470236,0.006458252823137882
|
||||
25,LabuteASA,0.000931187636887416,0.0063868935329715925
|
||||
26,ExactMolWt,0.0009194905658025197,0.006306664860782009
|
||||
27,HeavyAtomCount,0.0009103131703312937,0.006243718312242531
|
||||
28,fr_unbrch_alkane,0.0009079306528590691,0.006227376938245765
|
||||
29,PEOE_VSA6,0.0008995217205183217,0.0061697011772510885
|
||||
30,Chi2v,0.0008850536755740776,0.006070466759794677
|
||||
31,Chi4v,0.000875437646855532,0.006004511683500238
|
||||
32,MolLogP,0.0008285925112087094,0.005683207059102565
|
||||
33,NumHeteroatoms,0.0007976508212405557,0.005470982077016912
|
||||
34,Chi0v,0.0007963098674020957,0.005461784650999208
|
||||
35,Chi1v,0.000776625539431515,0.005326772434303085
|
||||
36,Kappa2,0.0007749646456608484,0.005315380582368408
|
||||
37,VSA_EState2,0.0007688684705302479,0.005273567718907677
|
||||
38,SMR_VSA6,0.0007605723123245005,0.005216665460873076
|
||||
39,FpDensityMorgan3,0.0007573316220561144,0.005194437992533071
|
||||
40,Kappa3,0.0007549901653658462,0.005178378249039489
|
||||
41,fr_C_O,0.0007545086369243214,0.005175075508788989
|
||||
42,BalabanJ,0.0007372916042702892,0.005056986146173993
|
||||
43,PEOE_VSA2,0.0007264310789046499,0.004982495231051521
|
||||
44,FpDensityMorgan2,0.0007211997589133948,0.0049466142952470735
|
||||
45,Ipc,0.0007107440402295525,0.004874899895915464
|
||||
46,fr_NH0,0.000689399713774252,0.004728501967933226
|
||||
47,SlogP_VSA5,0.0006810130651361206,0.004670979047924074
|
||||
48,MinPartialCharge,0.0006517478050583335,0.004470252477974833
|
||||
49,qed,0.0006504782878691504,0.004461545026539275
|
||||
50,TPSA,0.0006498049209416426,0.004456926491343735
|
||||
51,PEOE_VSA14,0.0006258925282536846,0.0042929145348200234
|
||||
52,FpDensityMorgan1,0.0006133405333787238,0.004206822052792717
|
||||
53,Chi2n,0.0006044528905240338,0.004145862879342217
|
||||
54,PEOE_VSA1,0.0005987297162099192,0.00410660837942524
|
||||
55,Chi3v,0.0005950242963133098,0.0040811933916858134
|
||||
56,Chi1n,0.0005842317484973459,0.004007168725636257
|
||||
57,fr_amide,0.0005722647847355444,0.003925088895071672
|
||||
58,Chi4n,0.0005567516088964972,0.003818686062261897
|
||||
59,NumRotatableBonds,0.0005540875295072944,0.0038004134921071886
|
||||
60,EState_VSA3,0.0005180732441216634,0.0035533962451934067
|
||||
61,BertzCT,0.0005118623741150041,0.003510796704662291
|
||||
62,SMR_VSA1,0.0005031860483004235,0.0034512869269977932
|
||||
63,EState_VSA4,0.00048788661290362606,0.0033463501117705773
|
||||
64,MolMR,0.00047844846389403644,0.0032816150890053876
|
||||
65,fr_ether,0.0004783296838039536,0.0032808003919892934
|
||||
66,VSA_EState5,0.00046768440746429413,0.0032077858416267794
|
||||
67,SlogP_VSA3,0.0004565692315510651,0.0031315483118896583
|
||||
68,SMR_VSA10,0.00045547519295684326,0.00312404444505825
|
||||
69,fr_ester,0.00042752815459743765,0.002932359384504791
|
||||
70,BCUT2D_MWHI,0.00042601522961838563,0.002921982431051159
|
||||
71,VSA_EState7,0.0004216165421667246,0.0028918124123291705
|
||||
72,fr_C_O_noCOO,0.0004054669834515071,0.00278104471306789
|
||||
73,AvgIpc,0.00040451192555533054,0.0027744940965658362
|
||||
74,PEOE_VSA7,0.00039050539236374705,0.0026784251275235715
|
||||
75,PEOE_VSA9,0.00038802904724814097,0.0026614402020609254
|
||||
76,EState_VSA5,0.00037210838321190064,0.0025522424612988556
|
||||
77,SMR_VSA3,0.0003528765197406209,0.0024203336390959678
|
||||
78,EState_VSA10,0.00034668347786393324,0.0023778563793635976
|
||||
79,HallKierAlpha,0.0003457341835106535,0.00237134529424426
|
||||
80,Chi3n,0.00034561987288746156,0.002370561252713753
|
||||
81,BCUT2D_MRLOW,0.00033806599078262025,0.0023187501688321983
|
||||
82,fr_NH1,0.00033470996424036993,0.002295731624158617
|
||||
83,EState_VSA2,0.00032655715467714674,0.002239812575610086
|
||||
84,EState_VSA9,0.00032598909204415095,0.0022359163087211364
|
||||
85,PEOE_VSA8,0.00032169269991563684,0.0022064479201668813
|
||||
86,VSA_EState1,0.000292340568079747,0.0020051255082540608
|
||||
87,PEOE_VSA12,0.0002853833851708794,0.001957407105680682
|
||||
88,MinAbsEStateIndex,0.00027230333229543623,0.0018676927432774847
|
||||
89,EState_VSA8,0.0002708356659825337,0.0018576262130626181
|
||||
90,VSA_EState6,0.00025311517621448787,0.001736083704316548
|
||||
91,fr_Al_OH,0.0002428273789407516,0.001665521055852076
|
||||
92,NumHDonors,0.00023344885621518816,0.00160119500192706
|
||||
93,fr_NH2,0.00023110290687397979,0.001585104443931546
|
||||
94,MinEStateIndex,0.00021107152616258443,0.001447711838130046
|
||||
95,SlogP_VSA1,0.00020605719460679584,0.0014133191974664613
|
||||
96,VSA_EState3,0.00020086086345560332,0.0013776782455143222
|
||||
97,NumAliphaticRings,0.00019699084184433358,0.0013511342762622181
|
||||
98,EState_VSA6,0.00018509051217412609,0.0012695114801682579
|
||||
99,PEOE_VSA11,0.0001842669471462738,0.00126386275595629
|
||||
100,EState_VSA1,0.00018266764204982017,0.001252893332637987
|
||||
101,NHOHCount,0.00017430889311353617,0.0011955617730144779
|
||||
102,PEOE_VSA10,0.00017191223774450806,0.0011791234290429308
|
||||
103,RingCount,0.00016483232231048444,0.0011305632202211096
|
||||
104,fr_phenol,0.00013459373777783057,0.0009231607458461496
|
||||
105,fr_phenol_noOrthoHbond,0.00012948361377200352,0.0008881110773662343
|
||||
106,fr_Al_OH_noTert,0.00011691840230830372,0.0008019279444949936
|
||||
107,NumSaturatedHeterocycles,0.00011621426327041871,0.0007970983474414791
|
||||
108,NumAromaticCarbocycles,0.0001143494518369946,0.0007843078510769017
|
||||
109,SMR_VSA4,0.00010889668784811084,0.0007469080600167109
|
||||
110,SlogP_VSA11,0.00010724244142116396,0.0007355618013383584
|
||||
111,NumAromaticRings,9.83015892295103e-05,0.0006742376720436395
|
||||
112,fr_oxazole,9.107779016548108e-05,0.000624690584326975
|
||||
113,fr_benzene,8.669558189239712e-05,0.0005946335941235296
|
||||
114,VSA_EState4,8.632879437812956e-05,0.000592117846802527
|
||||
115,NumAliphaticHeterocycles,7.749977681511318e-05,0.0005315607765173041
|
||||
116,fr_Ar_N,7.529914244548992e-05,0.0005164669148002792
|
||||
117,NumAromaticHeterocycles,7.498979634411494e-05,0.000514345150575696
|
||||
118,EState_VSA7,7.410446225016036e-05,0.0005082727604631096
|
||||
119,VSA_EState10,7.309448171504126e-05,0.000501345436803894
|
||||
120,PEOE_VSA3,6.862309437899313e-05,0.0004706767791362775
|
||||
121,fr_thiazole,6.082155984481315e-05,0.0004171670798127748
|
||||
122,SMR_VSA7,5.972918630790018e-05,0.0004096746333904623
|
||||
123,SlogP_VSA8,5.7276153820953125e-05,0.0003928496061817456
|
||||
124,SlogP_VSA10,5.68323253096259e-05,0.0003898054447942303
|
||||
125,fr_Ndealkylation2,5.3256952175274214e-05,0.0003652824306935695
|
||||
126,PEOE_VSA13,5.1642682992206477e-05,0.00035421037067323525
|
||||
127,fr_Nhpyrrole,5.081261998635194e-05,0.00034851707768475426
|
||||
128,SlogP_VSA4,5.073281991533974e-05,0.0003479697394928705
|
||||
129,fr_Ar_OH,4.890003419453097e-05,0.00033539890327914673
|
||||
130,SlogP_VSA6,4.706037217792902e-05,0.00032278090345693784
|
||||
131,VSA_EState9,4.6167396548972675e-05,0.000316656101060778
|
||||
132,fr_piperzine,4.48255579833296e-05,0.0003074526068156822
|
||||
133,fr_SH,4.230460385665801e-05,0.0002901617140130499
|
||||
134,NumSaturatedRings,4.116740016739433e-05,0.0002823617834717601
|
||||
135,SlogP_VSA12,4.017560298465871e-05,0.00027555917703509474
|
||||
136,fr_morpholine,3.9407859811712555e-05,0.00027029332758431884
|
||||
137,fr_imidazole,3.684675756311129e-05,0.00025272706409359323
|
||||
138,fr_allylic_oxid,3.643650368836643e-05,0.0002499131867227092
|
||||
139,PEOE_VSA4,3.551536475093669e-05,0.00024359521589772755
|
||||
140,SMR_VSA9,3.3991363231079e-05,0.00023314228990747965
|
||||
141,PEOE_VSA5,3.0327565580477844e-05,0.00020801278367932707
|
||||
142,fr_alkyl_halide,2.7853537121390296e-05,0.00019104374785905835
|
||||
143,fr_Ar_NH,2.3231754885665335e-05,0.00015934355135427628
|
||||
144,fr_methoxy,1.8713023398167435e-05,0.00012835016637849958
|
||||
145,fr_Ndealkylation1,1.7955681698099167e-05,0.0001231556592622066
|
||||
146,fr_para_hydroxylation,1.652164422045547e-05,0.00011331978480556495
|
||||
147,fr_priamide,1.0969522257443902e-05,7.52385104682474e-05
|
||||
148,fr_aniline,8.837162541480941e-06,6.061293562129571e-05
|
||||
149,fr_bicyclic,8.769235192463492e-06,6.0147030868090844e-05
|
||||
150,fr_halogen,7.983085855608213e-06,5.47549359598141e-05
|
||||
151,fr_quatN,4.38489684534322e-06,3.0075430766974587e-05
|
||||
152,fr_ketone_Topliss,0.0,0.0
|
||||
153,fr_nitro_arom,0.0,0.0
|
||||
154,fr_nitro,0.0,0.0
|
||||
155,fr_nitrile,0.0,0.0
|
||||
156,fr_lactam,0.0,0.0
|
||||
157,fr_lactone,0.0,0.0
|
||||
158,fr_nitro_arom_nonortho,0.0,0.0
|
||||
159,fr_sulfone,0.0,0.0
|
||||
160,fr_nitroso,0.0,0.0
|
||||
161,fr_oxime,0.0,0.0
|
||||
162,fr_thiophene,0.0,0.0
|
||||
163,fr_phos_acid,0.0,0.0
|
||||
164,fr_term_acetylene,0.0,0.0
|
||||
165,fr_phos_ester,0.0,0.0
|
||||
166,fr_piperdine,0.0,0.0
|
||||
167,fr_thiocyan,0.0,0.0
|
||||
168,fr_prisulfonamd,0.0,0.0
|
||||
169,fr_pyridine,0.0,0.0
|
||||
170,fr_sulfide,0.0,0.0
|
||||
171,fr_tetrazole,0.0,0.0
|
||||
172,fr_sulfonamd,0.0,0.0
|
||||
173,fr_isothiocyan,0.0,0.0
|
||||
174,fr_ketone,0.0,0.0
|
||||
175,NumRadicalElectrons,0.0,0.0
|
||||
176,fr_isocyan,0.0,0.0
|
||||
177,fr_Al_COO,0.0,0.0
|
||||
178,fr_HOCCN,0.0,0.0
|
||||
179,fr_C_S,0.0,0.0
|
||||
180,fr_COO2,0.0,0.0
|
||||
181,fr_COO,0.0,0.0
|
||||
182,fr_Ar_COO,0.0,0.0
|
||||
183,fr_ArN,0.0,0.0
|
||||
184,NumSaturatedCarbocycles,0.0,0.0
|
||||
185,fr_imide,0.0,0.0
|
||||
186,NumAliphaticCarbocycles,0.0,0.0
|
||||
187,EState_VSA11,0.0,0.0
|
||||
188,SlogP_VSA9,0.0,0.0
|
||||
189,SlogP_VSA7,0.0,0.0
|
||||
190,SMR_VSA8,0.0,0.0
|
||||
191,SMR_VSA2,0.0,0.0
|
||||
192,fr_Imine,0.0,0.0
|
||||
193,fr_N_O,0.0,0.0
|
||||
194,fr_aldehyde,0.0,0.0
|
||||
195,fr_alkyl_carbamate,0.0,0.0
|
||||
196,fr_amidine,0.0,0.0
|
||||
197,fr_aryl_methyl,0.0,0.0
|
||||
198,fr_azide,0.0,0.0
|
||||
199,fr_azo,0.0,0.0
|
||||
200,fr_barbitur,0.0,0.0
|
||||
201,fr_benzodiazepine,0.0,0.0
|
||||
202,fr_diazo,0.0,0.0
|
||||
203,fr_dihydropyridine,0.0,0.0
|
||||
204,fr_epoxide,0.0,0.0
|
||||
205,fr_furan,0.0,0.0
|
||||
206,fr_guanido,0.0,0.0
|
||||
207,fr_hdrzine,0.0,0.0
|
||||
208,fr_hdrzone,0.0,0.0
|
||||
209,fr_urea,0.0,0.0
|
||||
|
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|
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|
||||
token,Integrated Gradients_raw,Integrated Gradients_normalized,gate_sigmoid
|
||||
desc,0.003565494833867307,0.1951674721649977,0.5030443072319031
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||||
mpnn,0.0035352216048565735,0.19351038111435986,0.5024935007095337
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||||
maccs,0.0033419436527607417,0.18293076423272317,0.5030479431152344
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||||
morgan,0.003287899124425829,0.17997248369357177,0.5045571327209473
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||||
help,0.0015989603878636958,0.08752363179077756,0.49689680337905884
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||||
exp,0.0014671291042487212,0.08030747258308228,0.5002157688140869
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||||
comp,0.00145684211449858,0.07974438502321485,0.5007365345954895
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||||
phys,1.540816108059627e-05,0.0008434093972727343,0.49989768862724304
|
||||
|
BIN
reports/feature_importance/token_importance_biodist_heart.png
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BIN
reports/feature_importance/token_importance_biodist_heart.png
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Binary file not shown.
|
After Width: | Height: | Size: 56 KiB |
@ -0,0 +1,9 @@
|
||||
token,Integrated Gradients_raw,Integrated Gradients_normalized,gate_sigmoid
|
||||
mpnn,0.0048559099571079505,0.19172898631538365,0.5024935007095337
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||||
desc,0.004839143601445488,0.19106698961368168,0.5030443072319031
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||||
maccs,0.004575290677921078,0.18064911654549684,0.5030479431152344
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||||
morgan,0.00455865913776129,0.1799924428501718,0.5045571327209473
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||||
help,0.0022256484525745635,0.0878766957121806,0.49689680337905884
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||||
exp,0.002128977738724099,0.08405978433271738,0.5002157688140869
|
||||
comp,0.002122205807078399,0.08379240384146124,0.5007365345954895
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||||
phys,2.1112056818827408e-05,0.0008335807889068271,0.49989768862724304
|
||||
|
BIN
reports/feature_importance/token_importance_biodist_kidney.png
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BIN
reports/feature_importance/token_importance_biodist_kidney.png
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|
After Width: | Height: | Size: 56 KiB |
@ -0,0 +1,9 @@
|
||||
token,Integrated Gradients_raw,Integrated Gradients_normalized,gate_sigmoid
|
||||
morgan,0.09780316888744485,0.18587602810007073,0.5045571327209473
|
||||
desc,0.09773031070292665,0.18573756029675845,0.5030443072319031
|
||||
mpnn,0.09623063655897192,0.1828874126328982,0.5024935007095337
|
||||
maccs,0.09577168710943411,0.18201517401579392,0.5030479431152344
|
||||
exp,0.048989938672256456,0.09310593226017691,0.5002157688140869
|
||||
help,0.04618960921225445,0.08778387446473049,0.49689680337905884
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||||
comp,0.04303189396486456,0.08178260094023622,0.5007365345954895
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||||
phys,0.000426946836545812,0.00081141728933502,0.49989768862724304
|
||||
|
BIN
reports/feature_importance/token_importance_biodist_liver.png
Normal file
BIN
reports/feature_importance/token_importance_biodist_liver.png
Normal file
Binary file not shown.
|
After Width: | Height: | Size: 55 KiB |
@ -0,0 +1,9 @@
|
||||
token,Integrated Gradients_raw,Integrated Gradients_normalized,gate_sigmoid
|
||||
mpnn,0.02534164865578116,0.20432202544341246,0.5024935007095337
|
||||
desc,0.02522037199336683,0.20334420850497661,0.5030443072319031
|
||||
morgan,0.024225846008065377,0.19532564718589915,0.5045571327209473
|
||||
maccs,0.022470533439988064,0.18117309444288665,0.5030479431152344
|
||||
exp,0.010714971488376543,0.08639156460619887,0.5002157688140869
|
||||
comp,0.008086441757158726,0.06519852677682575,0.5007365345954895
|
||||
help,0.007875960603478175,0.06350148108647499,0.49689680337905884
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||||
phys,9.220884607395201e-05,0.0007434519533255273,0.49989768862724304
|
||||
|
BIN
reports/feature_importance/token_importance_biodist_lung.png
Normal file
BIN
reports/feature_importance/token_importance_biodist_lung.png
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Binary file not shown.
|
After Width: | Height: | Size: 55 KiB |
@ -0,0 +1,9 @@
|
||||
token,Integrated Gradients_raw,Integrated Gradients_normalized,gate_sigmoid
|
||||
mpnn,0.008867993321820084,0.19070281729454297,0.5024935007095337
|
||||
desc,0.008645351299381949,0.18591498543830598,0.5030443072319031
|
||||
maccs,0.008442808000788875,0.181559368979869,0.5030479431152344
|
||||
morgan,0.008195466011645657,0.17624037375140086,0.5045571327209473
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||||
help,0.0042255772506620244,0.09086942864674906,0.49689680337905884
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||||
comp,0.004044422364805251,0.08697376185429058,0.5007365345954895
|
||||
exp,0.00404026382099498,0.08688433395423678,0.5002157688140869
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||||
phys,3.97556488833418e-05,0.0008549300806047392,0.49989768862724304
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||||
|
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|
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||||
token,Integrated Gradients_raw,Integrated Gradients_normalized,gate_sigmoid
|
||||
desc,0.13433959473357746,0.18119593133256653,0.5030443072319031
|
||||
morgan,0.1341354503183032,0.18092058334208527,0.5045571327209473
|
||||
maccs,0.13308209800950063,0.17949983205134845,0.5030479431152344
|
||||
mpnn,0.13146415221946048,0.17731756259569512,0.5024935007095337
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||||
help,0.07109125874805401,0.09588719441952036,0.49689680337905884
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||||
exp,0.07106845419792793,0.09585643586537324,0.5002157688140869
|
||||
comp,0.06553188976274463,0.08838877191115811,0.5007365345954895
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||||
phys,0.0006922414393679412,0.0009336884822529513,0.49989768862724304
|
||||
|
BIN
reports/feature_importance/token_importance_biodist_muscle.png
Normal file
BIN
reports/feature_importance/token_importance_biodist_muscle.png
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Binary file not shown.
|
After Width: | Height: | Size: 55 KiB |
@ -0,0 +1,9 @@
|
||||
token,Integrated Gradients_raw,Integrated Gradients_normalized,gate_sigmoid
|
||||
morgan,0.0604498204589427,0.19035905271412099,0.5045571327209473
|
||||
mpnn,0.05944027304270918,0.1871799450118123,0.5024935007095337
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||||
desc,0.05922306966733361,0.18649596235530655,0.5030443072319031
|
||||
maccs,0.05836604891749294,0.18379716760525727,0.5030479431152344
|
||||
exp,0.0294058000902328,0.09260011373035326,0.5002157688140869
|
||||
help,0.025210135140292342,0.07938778655861305,0.49689680337905884
|
||||
comp,0.025193235727010176,0.07933456958824997,0.5007365345954895
|
||||
phys,0.0002684633315854155,0.0008454024362865825,0.49989768862724304
|
||||
|
BIN
reports/feature_importance/token_importance_biodist_spleen.png
Normal file
BIN
reports/feature_importance/token_importance_biodist_spleen.png
Normal file
Binary file not shown.
|
After Width: | Height: | Size: 55 KiB |
Loading…
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Reference in New Issue
Block a user