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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
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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
|
||||
|
500 Internal Server Error
Gitea Version: 1.23.8 |