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增加特征重要度结果

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RYDE-WORK 2026-03-03 15:23:10 +08:00
parent ac5f598484
commit 8e02bf7f05
29 changed files with 1547 additions and 1 deletions
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8
lnp_ml/interpretability/token_importance.py
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@ -211,7 +211,13 @@ class _ReplacingDescWrapper(nn.Module):
self.organ_index = organ_index
def forward(self, raw_desc: torch.Tensor) -> torch.Tensor:
base = self.base_projected[:raw_desc.size(0)].to(raw_desc.device)
B_base = self.base_projected.size(0)
B_input = raw_desc.size(0)
if B_input > B_base:
repeats = B_input // B_base
base = self.base_projected.repeat(repeats, 1, 1).to(raw_desc.device)
else:
base = self.base_projected[:B_input].to(raw_desc.device)
out = self.model.forward_replacing_token(raw_desc, "desc", base, task="biodist")
return out[:, self.organ_index]

211
reports/feature_importance/desc/desc_importance_biodist_heart.csv Normal file
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@ -0,0 +1,211 @@
rank,feature,ig_raw,ig_normalized
0,BCUT2D_MWLOW,0.002101736350044354,0.17008735551384338
1,MaxEStateIndex,0.0011577271073203695,0.09369145758299209
2,BCUT2D_LOGPHI,0.0010123775021437054,0.08192874054716677
3,BCUT2D_CHGLO,0.0009962246580054286,0.08062153826965522
4,BCUT2D_CHGHI,0.0008375578485922876,0.06778109897272314
5,BCUT2D_LOGPLOW,0.00046765324545304575,0.037845804881709466
6,BCUT2D_MRHI,0.00030401865030452814,0.0246033372625895
7,SPS,0.00025942281062206463,0.020994326818273085
8,MaxAbsEStateIndex,0.00022488863073315374,0.018199576976305396
9,FractionCSP3,0.00016728536087201042,0.013537913376384608
10,MinAbsPartialCharge,0.00014424722248358352,0.01167350443928515
11,LabuteASA,0.00013647780687358122,0.011044748432393335
12,Kappa1,0.0001265113212215328,0.010238189994039349
13,SlogP_VSA2,0.00012410435403994923,0.010043401202992595
14,MaxAbsPartialCharge,0.00012245749171712098,0.00991012546772764
15,Chi0v,0.00011064123611391077,0.00895387057515596
16,VSA_EState8,0.00010297626802444793,0.008333567199612583
17,Kappa2,0.0001003897642455207,0.008124249038571589
18,HeavyAtomCount,9.51378832830388e-05,0.007699229723297723
19,MolMR,9.299966859511213e-05,0.007526190282940406
20,MolWt,9.024135604502668e-05,0.007302968142201973
21,BertzCT,8.788770408486368e-05,0.007112493995577612
22,VSA_EState7,8.227359525555267e-05,0.006658160641955842
23,Chi1,8.156261718253116e-05,0.006600623272786772
24,NumHAcceptors,7.992458845605065e-05,0.006468062414553103
25,SMR_VSA10,7.738483154926764e-05,0.006262527340701606
26,Chi2n,7.696633601475861e-05,0.006228659725119143
27,MaxPartialCharge,7.666155476941655e-05,0.00620399467327791
28,Chi0,7.61215625954581e-05,0.006160294691182237
29,FpDensityMorgan1,7.54852510160209e-05,0.006108799862239003
30,NOCount,7.492074803903652e-05,0.006063116292778476
31,SMR_VSA6,7.250644794369265e-05,0.005867734070538664
32,Chi3v,7.022790759071145e-05,0.005683338485877451
33,NumValenceElectrons,6.951203921372518e-05,0.005625405358758528
34,Ipc,6.872030187055142e-05,0.005561332378834504
35,MinPartialCharge,6.785631521270847e-05,0.0054914124738813215
36,Kappa3,6.735493511579459e-05,0.0054508372538783195
37,ExactMolWt,6.553744291985794e-05,0.005303752943675763
38,SMR_VSA5,6.548856643802724e-05,0.005299797513423425
39,Chi1v,6.420830866395614e-05,0.005196190008531958
40,Chi0n,5.8956787308253886e-05,0.004771199795179546
41,fr_unbrch_alkane,5.8756837510737503e-05,0.0047550184447954355
42,FpDensityMorgan2,5.7791576662306105e-05,0.004676902716774991
43,Chi4n,5.489268715219628e-05,0.004442304095168149
44,qed,5.4508102487885366e-05,0.004411180786803404
45,Chi4v,5.1730164702686894e-05,0.0041863704333751925
46,BalabanJ,5.129378719711625e-05,0.004151055682347228
47,MolLogP,5.0809601257078055e-05,0.004111871935005968
48,Chi3n,4.989438861065491e-05,0.0040378064611135585
49,EState_VSA3,4.8742003608634505e-05,0.00394454732443672
50,PEOE_VSA7,4.555317693928754e-05,0.003686484939318912
51,PEOE_VSA14,4.549313779755655e-05,0.0036816261477563405
52,FpDensityMorgan3,4.48803540213518e-05,0.00363203535488917
53,PEOE_VSA6,4.466928815046464e-05,0.003614954413305957
54,SMR_VSA1,4.427342729293711e-05,0.003582918555712839
55,HeavyAtomMolWt,4.2989875103563254e-05,0.0034790444434579905
56,fr_ether,4.172796202867719e-05,0.003376921521241232
57,fr_amide,4.1214185681973556e-05,0.0033353431091180654
58,SlogP_VSA5,4.053695096988885e-05,0.0032805364911337323
59,PEOE_VSA1,4.0412788611784604e-05,0.0032704883958320223
60,PEOE_VSA9,3.996782441732017e-05,0.003234478749268501
61,Chi2v,3.996698835137207e-05,0.003234411088904657
62,NumRotatableBonds,3.9930819424518675e-05,0.0032314840437878242
63,EState_VSA5,3.9515726113709595e-05,0.0031978917601859762
64,SlogP_VSA3,3.8589005466544067e-05,0.003122894977562344
65,BCUT2D_MWHI,3.821389938580966e-05,0.003092538743152671
66,NumHeteroatoms,3.7863845156754436e-05,0.003064209881587716
67,SMR_VSA3,3.7406390677693566e-05,0.003027189432943059
68,EState_VSA10,3.7249227295598543e-05,0.0030144706616073535
69,PEOE_VSA2,3.6816504229379436e-05,0.0029794516536325918
70,Chi1n,3.67919213199529e-05,0.002977462230908325
71,TPSA,3.6587265787364306e-05,0.00296090005919324
72,AvgIpc,3.565292071741898e-05,0.0028852862544070006
73,fr_NH0,3.52841304442454e-05,0.002855441139770239
74,fr_C_O,3.468135427637909e-05,0.002806660233279762
75,EState_VSA2,3.247208857563429e-05,0.0026278708429458173
76,EState_VSA4,3.236330765959145e-05,0.002619067522615125
77,fr_ester,3.113756252717879e-05,0.0025198715658522157
78,fr_NH1,3.083325045400931e-05,0.0024952444827381804
79,MinAbsEStateIndex,2.642317808610347e-05,0.0021383502668361957
80,fr_Al_OH,2.629938174091148e-05,0.0021283317918854533
81,EState_VSA9,2.6119833965623893e-05,0.002113801517293012
82,fr_C_O_noCOO,2.5898446536013445e-05,0.0020958852822497093
83,VSA_EState2,2.5086808116752498e-05,0.00203020176663529
84,PEOE_VSA8,2.3328695132234476e-05,0.0018879228417716123
85,fr_Al_OH_noTert,2.189198520018945e-05,0.0017716541228255584
86,NHOHCount,2.161818310276558e-05,0.0017494961225207216
87,VSA_EState1,2.1408878325334554e-05,0.001732557701063194
88,PEOE_VSA12,1.8835580016979997e-05,0.001524308220005764
89,SlogP_VSA1,1.6408452968107534e-05,0.0013278879500560514
90,EState_VSA8,1.629318028391306e-05,0.001318559269978169
91,VSA_EState5,1.5311372257862007e-05,0.00123910442742869
92,BCUT2D_MRLOW,1.5148282212188656e-05,0.0012259060286006797
93,PEOE_VSA10,1.4544509155503964e-05,0.0011770444468233831
94,MinEStateIndex,1.4444357413661402e-05,0.0011689394602394344
95,EState_VSA1,1.4261273924425204e-05,0.0011541230506922641
96,VSA_EState4,1.3892594289036088e-05,0.001124286889646746
97,VSA_EState3,1.2692710343035547e-05,0.0010271838028135948
98,HallKierAlpha,1.2604726731161636e-05,0.0010200635472820796
99,NumHDonors,1.2441152660811765e-05,0.0010068259777573114
100,RingCount,1.1516112455901875e-05,0.0009319651883943701
101,fr_NH2,8.124538253381116e-06,0.0006574950403553194
102,EState_VSA7,5.4185031912940645e-06,0.00043850356331852906
103,EState_VSA6,5.305595321847899e-06,0.00042936626075895955
104,VSA_EState6,5.011425948932639e-06,0.00040555999661395087
105,PEOE_VSA13,4.4621084668053666e-06,0.00036110534469218204
106,fr_oxazole,4.25888075162552e-06,0.0003446587220502264
107,NumAromaticHeterocycles,4.2273110264415804e-06,0.00034210387682869246
108,fr_SH,3.7866331281078906e-06,0.00030644110763340595
109,VSA_EState9,3.4081186896022213e-06,0.00027580904483072476
110,SlogP_VSA10,3.261434198516121e-06,0.00026393829939531265
111,SMR_VSA4,3.1185691150944425e-06,0.00025237664741458484
112,NumAliphaticHeterocycles,3.0203063322079028e-06,0.00024442452873602185
113,NumSaturatedRings,2.9646254304032454e-06,0.00023991843674195216
114,fr_alkyl_halide,2.904050106202574e-06,0.0002350162535054732
115,VSA_EState10,2.871416932220895e-06,0.00023237534649330212
116,NumAliphaticRings,2.8272683116323134e-06,0.00022880252817794236
117,NumAromaticRings,2.787533896807074e-06,0.00022558693858204827
118,SlogP_VSA6,2.7487174850092414e-06,0.0002224456402773916
119,SMR_VSA7,2.671604583997622e-06,0.00021620511947715405
120,NumAromaticCarbocycles,2.256933458524177e-06,0.0001826470020956666
121,NumSaturatedHeterocycles,2.2313537428135074e-06,0.00018057691076383428
122,PEOE_VSA4,2.1054630486215606e-06,0.00017038894629414317
123,fr_allylic_oxid,2.0904821773222505e-06,0.00016917658833947433
124,PEOE_VSA5,2.0326389027738164e-06,0.0001644955018644763
125,SlogP_VSA4,1.9587171211658475e-06,0.000158513228993616
126,fr_Ar_N,1.9351828427680445e-06,0.00015660866890142156
127,PEOE_VSA11,1.9313530037556035e-06,0.0001562987312683516
128,fr_Ndealkylation2,1.7270243747496922e-06,0.00013976301490095316
129,SlogP_VSA12,1.6786565213306785e-06,0.00013584874645346327
130,fr_phenol_noOrthoHbond,1.510683563674314e-06,0.00012225518788699181
131,fr_imidazole,1.4305397298901706e-06,0.00011576938259138549
132,fr_Ar_OH,1.4057202698759154e-06,0.00011376081652218412
133,fr_halogen,1.387080916585443e-06,0.00011225238835535063
134,fr_aniline,1.3650787712172542e-06,0.0001104718192933808
135,fr_Ar_NH,1.2983241139087514e-06,0.0001050695607610028
136,fr_morpholine,1.2496330875968022e-06,0.0001011291388796
137,fr_methoxy,1.206589292710292e-06,9.76457308663293e-05
138,fr_benzene,1.1679696665266548e-06,9.452035784398546e-05
139,SMR_VSA9,1.026805082745507e-06,8.309632230925195e-05
140,fr_thiazole,9.978088562766216e-07,8.074974278710154e-05
141,fr_Ndealkylation1,9.136898410325335e-07,7.394223772063891e-05
142,fr_Nhpyrrole,8.837894499617399e-07,7.152248681041951e-05
143,fr_para_hydroxylation,8.572163228342317e-07,6.937200160767005e-05
144,PEOE_VSA3,8.571227648601454e-07,6.9364430235362e-05
145,fr_phenol,7.463953768194904e-07,6.04035876375772e-05
146,fr_priamide,7.448193993514656e-07,6.0276048405608315e-05
147,SlogP_VSA11,6.446680845397089e-07,5.217109638000975e-05
148,fr_piperzine,5.661222110185417e-07,4.581460931946184e-05
149,fr_bicyclic,5.437687502437398e-07,4.400560933252806e-05
150,SlogP_VSA8,2.071733696433218e-07,1.6765932879631135e-05
151,fr_quatN,6.953587692872904e-08,5.627334475084852e-06
152,fr_nitro,0.0,0.0
153,fr_lactone,0.0,0.0
154,fr_isothiocyan,0.0,0.0
155,fr_lactam,0.0,0.0
156,fr_sulfone,0.0,0.0
157,fr_tetrazole,0.0,0.0
158,fr_term_acetylene,0.0,0.0
159,fr_ketone_Topliss,0.0,0.0
160,fr_nitrile,0.0,0.0
161,fr_thiophene,0.0,0.0
162,fr_nitroso,0.0,0.0
163,fr_nitro_arom,0.0,0.0
164,fr_nitro_arom_nonortho,0.0,0.0
165,fr_sulfonamd,0.0,0.0
166,fr_phos_ester,0.0,0.0
167,fr_thiocyan,0.0,0.0
168,fr_oxime,0.0,0.0
169,fr_sulfide,0.0,0.0
170,fr_pyridine,0.0,0.0
171,fr_prisulfonamd,0.0,0.0
172,fr_phos_acid,0.0,0.0
173,fr_piperdine,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
1 rank feature ig_raw ig_normalized
2 0 BCUT2D_MWLOW 0.002101736350044354 0.17008735551384338
3 1 MaxEStateIndex 0.0011577271073203695 0.09369145758299209
4 2 BCUT2D_LOGPHI 0.0010123775021437054 0.08192874054716677
5 3 BCUT2D_CHGLO 0.0009962246580054286 0.08062153826965522
6 4 BCUT2D_CHGHI 0.0008375578485922876 0.06778109897272314
7 5 BCUT2D_LOGPLOW 0.00046765324545304575 0.037845804881709466
8 6 BCUT2D_MRHI 0.00030401865030452814 0.0246033372625895
9 7 SPS 0.00025942281062206463 0.020994326818273085
10 8 MaxAbsEStateIndex 0.00022488863073315374 0.018199576976305396
11 9 FractionCSP3 0.00016728536087201042 0.013537913376384608
12 10 MinAbsPartialCharge 0.00014424722248358352 0.01167350443928515
13 11 LabuteASA 0.00013647780687358122 0.011044748432393335
14 12 Kappa1 0.0001265113212215328 0.010238189994039349
15 13 SlogP_VSA2 0.00012410435403994923 0.010043401202992595
16 14 MaxAbsPartialCharge 0.00012245749171712098 0.00991012546772764
17 15 Chi0v 0.00011064123611391077 0.00895387057515596
18 16 VSA_EState8 0.00010297626802444793 0.008333567199612583
19 17 Kappa2 0.0001003897642455207 0.008124249038571589
20 18 HeavyAtomCount 9.51378832830388e-05 0.007699229723297723
21 19 MolMR 9.299966859511213e-05 0.007526190282940406
22 20 MolWt 9.024135604502668e-05 0.007302968142201973
23 21 BertzCT 8.788770408486368e-05 0.007112493995577612
24 22 VSA_EState7 8.227359525555267e-05 0.006658160641955842
25 23 Chi1 8.156261718253116e-05 0.006600623272786772
26 24 NumHAcceptors 7.992458845605065e-05 0.006468062414553103
27 25 SMR_VSA10 7.738483154926764e-05 0.006262527340701606
28 26 Chi2n 7.696633601475861e-05 0.006228659725119143
29 27 MaxPartialCharge 7.666155476941655e-05 0.00620399467327791
30 28 Chi0 7.61215625954581e-05 0.006160294691182237
31 29 FpDensityMorgan1 7.54852510160209e-05 0.006108799862239003
32 30 NOCount 7.492074803903652e-05 0.006063116292778476
33 31 SMR_VSA6 7.250644794369265e-05 0.005867734070538664
34 32 Chi3v 7.022790759071145e-05 0.005683338485877451
35 33 NumValenceElectrons 6.951203921372518e-05 0.005625405358758528
36 34 Ipc 6.872030187055142e-05 0.005561332378834504
37 35 MinPartialCharge 6.785631521270847e-05 0.0054914124738813215
38 36 Kappa3 6.735493511579459e-05 0.0054508372538783195
39 37 ExactMolWt 6.553744291985794e-05 0.005303752943675763
40 38 SMR_VSA5 6.548856643802724e-05 0.005299797513423425
41 39 Chi1v 6.420830866395614e-05 0.005196190008531958
42 40 Chi0n 5.8956787308253886e-05 0.004771199795179546
43 41 fr_unbrch_alkane 5.8756837510737503e-05 0.0047550184447954355
44 42 FpDensityMorgan2 5.7791576662306105e-05 0.004676902716774991
45 43 Chi4n 5.489268715219628e-05 0.004442304095168149
46 44 qed 5.4508102487885366e-05 0.004411180786803404
47 45 Chi4v 5.1730164702686894e-05 0.0041863704333751925
48 46 BalabanJ 5.129378719711625e-05 0.004151055682347228
49 47 MolLogP 5.0809601257078055e-05 0.004111871935005968
50 48 Chi3n 4.989438861065491e-05 0.0040378064611135585
51 49 EState_VSA3 4.8742003608634505e-05 0.00394454732443672
52 50 PEOE_VSA7 4.555317693928754e-05 0.003686484939318912
53 51 PEOE_VSA14 4.549313779755655e-05 0.0036816261477563405
54 52 FpDensityMorgan3 4.48803540213518e-05 0.00363203535488917
55 53 PEOE_VSA6 4.466928815046464e-05 0.003614954413305957
56 54 SMR_VSA1 4.427342729293711e-05 0.003582918555712839
57 55 HeavyAtomMolWt 4.2989875103563254e-05 0.0034790444434579905
58 56 fr_ether 4.172796202867719e-05 0.003376921521241232
59 57 fr_amide 4.1214185681973556e-05 0.0033353431091180654
60 58 SlogP_VSA5 4.053695096988885e-05 0.0032805364911337323
61 59 PEOE_VSA1 4.0412788611784604e-05 0.0032704883958320223
62 60 PEOE_VSA9 3.996782441732017e-05 0.003234478749268501
63 61 Chi2v 3.996698835137207e-05 0.003234411088904657
64 62 NumRotatableBonds 3.9930819424518675e-05 0.0032314840437878242
65 63 EState_VSA5 3.9515726113709595e-05 0.0031978917601859762
66 64 SlogP_VSA3 3.8589005466544067e-05 0.003122894977562344
67 65 BCUT2D_MWHI 3.821389938580966e-05 0.003092538743152671
68 66 NumHeteroatoms 3.7863845156754436e-05 0.003064209881587716
69 67 SMR_VSA3 3.7406390677693566e-05 0.003027189432943059
70 68 EState_VSA10 3.7249227295598543e-05 0.0030144706616073535
71 69 PEOE_VSA2 3.6816504229379436e-05 0.0029794516536325918
72 70 Chi1n 3.67919213199529e-05 0.002977462230908325
73 71 TPSA 3.6587265787364306e-05 0.00296090005919324
74 72 AvgIpc 3.565292071741898e-05 0.0028852862544070006
75 73 fr_NH0 3.52841304442454e-05 0.002855441139770239
76 74 fr_C_O 3.468135427637909e-05 0.002806660233279762
77 75 EState_VSA2 3.247208857563429e-05 0.0026278708429458173
78 76 EState_VSA4 3.236330765959145e-05 0.002619067522615125
79 77 fr_ester 3.113756252717879e-05 0.0025198715658522157
80 78 fr_NH1 3.083325045400931e-05 0.0024952444827381804
81 79 MinAbsEStateIndex 2.642317808610347e-05 0.0021383502668361957
82 80 fr_Al_OH 2.629938174091148e-05 0.0021283317918854533
83 81 EState_VSA9 2.6119833965623893e-05 0.002113801517293012
84 82 fr_C_O_noCOO 2.5898446536013445e-05 0.0020958852822497093
85 83 VSA_EState2 2.5086808116752498e-05 0.00203020176663529
86 84 PEOE_VSA8 2.3328695132234476e-05 0.0018879228417716123
87 85 fr_Al_OH_noTert 2.189198520018945e-05 0.0017716541228255584
88 86 NHOHCount 2.161818310276558e-05 0.0017494961225207216
89 87 VSA_EState1 2.1408878325334554e-05 0.001732557701063194
90 88 PEOE_VSA12 1.8835580016979997e-05 0.001524308220005764
91 89 SlogP_VSA1 1.6408452968107534e-05 0.0013278879500560514
92 90 EState_VSA8 1.629318028391306e-05 0.001318559269978169
93 91 VSA_EState5 1.5311372257862007e-05 0.00123910442742869
94 92 BCUT2D_MRLOW 1.5148282212188656e-05 0.0012259060286006797
95 93 PEOE_VSA10 1.4544509155503964e-05 0.0011770444468233831
96 94 MinEStateIndex 1.4444357413661402e-05 0.0011689394602394344
97 95 EState_VSA1 1.4261273924425204e-05 0.0011541230506922641
98 96 VSA_EState4 1.3892594289036088e-05 0.001124286889646746
99 97 VSA_EState3 1.2692710343035547e-05 0.0010271838028135948
100 98 HallKierAlpha 1.2604726731161636e-05 0.0010200635472820796
101 99 NumHDonors 1.2441152660811765e-05 0.0010068259777573114
102 100 RingCount 1.1516112455901875e-05 0.0009319651883943701
103 101 fr_NH2 8.124538253381116e-06 0.0006574950403553194
104 102 EState_VSA7 5.4185031912940645e-06 0.00043850356331852906
105 103 EState_VSA6 5.305595321847899e-06 0.00042936626075895955
106 104 VSA_EState6 5.011425948932639e-06 0.00040555999661395087
107 105 PEOE_VSA13 4.4621084668053666e-06 0.00036110534469218204
108 106 fr_oxazole 4.25888075162552e-06 0.0003446587220502264
109 107 NumAromaticHeterocycles 4.2273110264415804e-06 0.00034210387682869246
110 108 fr_SH 3.7866331281078906e-06 0.00030644110763340595
111 109 VSA_EState9 3.4081186896022213e-06 0.00027580904483072476
112 110 SlogP_VSA10 3.261434198516121e-06 0.00026393829939531265
113 111 SMR_VSA4 3.1185691150944425e-06 0.00025237664741458484
114 112 NumAliphaticHeterocycles 3.0203063322079028e-06 0.00024442452873602185
115 113 NumSaturatedRings 2.9646254304032454e-06 0.00023991843674195216
116 114 fr_alkyl_halide 2.904050106202574e-06 0.0002350162535054732
117 115 VSA_EState10 2.871416932220895e-06 0.00023237534649330212
118 116 NumAliphaticRings 2.8272683116323134e-06 0.00022880252817794236
119 117 NumAromaticRings 2.787533896807074e-06 0.00022558693858204827
120 118 SlogP_VSA6 2.7487174850092414e-06 0.0002224456402773916
121 119 SMR_VSA7 2.671604583997622e-06 0.00021620511947715405
122 120 NumAromaticCarbocycles 2.256933458524177e-06 0.0001826470020956666
123 121 NumSaturatedHeterocycles 2.2313537428135074e-06 0.00018057691076383428
124 122 PEOE_VSA4 2.1054630486215606e-06 0.00017038894629414317
125 123 fr_allylic_oxid 2.0904821773222505e-06 0.00016917658833947433
126 124 PEOE_VSA5 2.0326389027738164e-06 0.0001644955018644763
127 125 SlogP_VSA4 1.9587171211658475e-06 0.000158513228993616
128 126 fr_Ar_N 1.9351828427680445e-06 0.00015660866890142156
129 127 PEOE_VSA11 1.9313530037556035e-06 0.0001562987312683516
130 128 fr_Ndealkylation2 1.7270243747496922e-06 0.00013976301490095316
131 129 SlogP_VSA12 1.6786565213306785e-06 0.00013584874645346327
132 130 fr_phenol_noOrthoHbond 1.510683563674314e-06 0.00012225518788699181
133 131 fr_imidazole 1.4305397298901706e-06 0.00011576938259138549
134 132 fr_Ar_OH 1.4057202698759154e-06 0.00011376081652218412
135 133 fr_halogen 1.387080916585443e-06 0.00011225238835535063
136 134 fr_aniline 1.3650787712172542e-06 0.0001104718192933808
137 135 fr_Ar_NH 1.2983241139087514e-06 0.0001050695607610028
138 136 fr_morpholine 1.2496330875968022e-06 0.0001011291388796
139 137 fr_methoxy 1.206589292710292e-06 9.76457308663293e-05
140 138 fr_benzene 1.1679696665266548e-06 9.452035784398546e-05
141 139 SMR_VSA9 1.026805082745507e-06 8.309632230925195e-05
142 140 fr_thiazole 9.978088562766216e-07 8.074974278710154e-05
143 141 fr_Ndealkylation1 9.136898410325335e-07 7.394223772063891e-05
144 142 fr_Nhpyrrole 8.837894499617399e-07 7.152248681041951e-05
145 143 fr_para_hydroxylation 8.572163228342317e-07 6.937200160767005e-05
146 144 PEOE_VSA3 8.571227648601454e-07 6.9364430235362e-05
147 145 fr_phenol 7.463953768194904e-07 6.04035876375772e-05
148 146 fr_priamide 7.448193993514656e-07 6.0276048405608315e-05
149 147 SlogP_VSA11 6.446680845397089e-07 5.217109638000975e-05
150 148 fr_piperzine 5.661222110185417e-07 4.581460931946184e-05
151 149 fr_bicyclic 5.437687502437398e-07 4.400560933252806e-05
152 150 SlogP_VSA8 2.071733696433218e-07 1.6765932879631135e-05
153 151 fr_quatN 6.953587692872904e-08 5.627334475084852e-06
154 152 fr_nitro 0.0 0.0
155 153 fr_lactone 0.0 0.0
156 154 fr_isothiocyan 0.0 0.0
157 155 fr_lactam 0.0 0.0
158 156 fr_sulfone 0.0 0.0
159 157 fr_tetrazole 0.0 0.0
160 158 fr_term_acetylene 0.0 0.0
161 159 fr_ketone_Topliss 0.0 0.0
162 160 fr_nitrile 0.0 0.0
163 161 fr_thiophene 0.0 0.0
164 162 fr_nitroso 0.0 0.0
165 163 fr_nitro_arom 0.0 0.0
166 164 fr_nitro_arom_nonortho 0.0 0.0
167 165 fr_sulfonamd 0.0 0.0
168 166 fr_phos_ester 0.0 0.0
169 167 fr_thiocyan 0.0 0.0
170 168 fr_oxime 0.0 0.0
171 169 fr_sulfide 0.0 0.0
172 170 fr_pyridine 0.0 0.0
173 171 fr_prisulfonamd 0.0 0.0
174 172 fr_phos_acid 0.0 0.0
175 173 fr_piperdine 0.0 0.0
176 174 fr_ketone 0.0 0.0
177 175 NumRadicalElectrons 0.0 0.0
178 176 fr_isocyan 0.0 0.0
179 177 fr_Al_COO 0.0 0.0
180 178 fr_HOCCN 0.0 0.0
181 179 fr_C_S 0.0 0.0
182 180 fr_COO2 0.0 0.0
183 181 fr_COO 0.0 0.0
184 182 fr_Ar_COO 0.0 0.0
185 183 fr_ArN 0.0 0.0
186 184 NumSaturatedCarbocycles 0.0 0.0
187 185 fr_imide 0.0 0.0
188 186 NumAliphaticCarbocycles 0.0 0.0
189 187 EState_VSA11 0.0 0.0
190 188 SlogP_VSA9 0.0 0.0
191 189 SlogP_VSA7 0.0 0.0
192 190 SMR_VSA8 0.0 0.0
193 191 SMR_VSA2 0.0 0.0
194 192 fr_Imine 0.0 0.0
195 193 fr_N_O 0.0 0.0
196 194 fr_aldehyde 0.0 0.0
197 195 fr_alkyl_carbamate 0.0 0.0
198 196 fr_amidine 0.0 0.0
199 197 fr_aryl_methyl 0.0 0.0
200 198 fr_azide 0.0 0.0
201 199 fr_azo 0.0 0.0
202 200 fr_barbitur 0.0 0.0
203 201 fr_benzodiazepine 0.0 0.0
204 202 fr_diazo 0.0 0.0
205 203 fr_dihydropyridine 0.0 0.0
206 204 fr_epoxide 0.0 0.0
207 205 fr_furan 0.0 0.0
208 206 fr_guanido 0.0 0.0
209 207 fr_hdrzine 0.0 0.0
210 208 fr_hdrzone 0.0 0.0
211 209 fr_urea 0.0 0.0

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rank,feature,ig_raw,ig_normalized
0,BCUT2D_MWLOW,0.003104377721682017,0.18628353914049167
1,MaxEStateIndex,0.0015123247756754208,0.09074965638847102
2,BCUT2D_LOGPHI,0.001449630986032521,0.08698760741638875
3,BCUT2D_CHGLO,0.0012579787374850176,0.07548718371011433
4,BCUT2D_CHGHI,0.0010274615229321393,0.06165460069039997
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
1 rank feature ig_raw ig_normalized
2 0 BCUT2D_MWLOW 0.003104377721682017 0.18628353914049167
3 1 MaxEStateIndex 0.0015123247756754208 0.09074965638847102
4 2 BCUT2D_LOGPHI 0.001449630986032521 0.08698760741638875
5 3 BCUT2D_CHGLO 0.0012579787374850176 0.07548718371011433
6 4 BCUT2D_CHGHI 0.0010274615229321393 0.06165460069039997
7 5 BCUT2D_LOGPLOW 0.0006267871472833137 0.0376114437583469
8 6 SPS 0.00042227406666463935 0.02533928364326614
9 7 MaxAbsEStateIndex 0.00041232135830561125 0.024742054213289313
10 8 BCUT2D_MRHI 0.00037760332684396683 0.022658738859137793
11 9 MinAbsPartialCharge 0.0002596331792549909 0.015579736696381137
12 10 MaxAbsPartialCharge 0.00018251622294492736 0.010952200733586727
13 11 LabuteASA 0.0001749106295198609 0.010495813983163398
14 12 Kappa1 0.00016567690248506313 0.009941728267534894
15 13 FractionCSP3 0.00016208943056915018 0.009726455828103364
16 14 VSA_EState8 0.00015908785092871167 0.009546340865118132
17 15 MolWt 0.0001368259916086038 0.00821047960280032
18 16 Chi0v 0.0001357445572378215 0.008145586268290645
19 17 Kappa2 0.0001253411485919149 0.007521311790301468
20 18 SlogP_VSA2 0.00011663676003994146 0.006998989943256052
21 19 Chi2n 0.00011647015488722845 0.006988992513732686
22 20 VSA_EState7 0.00011433353970097238 0.006860781234577697
23 21 Chi3v 0.00011165430044127369 0.006700008862061636
24 22 NumHAcceptors 0.00011128654541754772 0.006677941087615925
25 23 NumValenceElectrons 0.00011080404782947022 0.006648987987706057
26 24 MinPartialCharge 0.00011038662691365925 0.006623939925749729
27 25 HeavyAtomCount 0.00010760332023781593 0.0064569228084485125
28 26 MolMR 0.00010452116404147556 0.0062719727102604
29 27 BertzCT 0.00010214141396787338 0.006129171702868726
30 28 ExactMolWt 9.979859480952278e-05 0.00598858679873946
31 29 Chi1 9.06486949176258e-05 0.005439531275392819
32 30 MaxPartialCharge 8.998715857455167e-05 0.0053998346462110006
33 31 SMR_VSA5 8.906866674929658e-05 0.005344718960163807
34 32 Chi4n 8.860956183704693e-05 0.005317169578111062
35 33 NOCount 8.770146052783496e-05 0.005262677392898992
36 34 Chi0n 8.759702711769152e-05 0.005256410686012728
37 35 Ipc 8.678238406433724e-05 0.005207526624625755
38 36 HeavyAtomMolWt 8.385073185732076e-05 0.005031607777883046
39 37 FpDensityMorgan1 8.08302376202996e-05 0.0048503578119089
40 38 FpDensityMorgan2 7.930428519628248e-05 0.004758790404978823
41 39 SMR_VSA6 7.928077093451343e-05 0.004757379391147606
42 40 Chi0 7.233398658897932e-05 0.004340525615753708
43 41 Chi1v 7.153603209714887e-05 0.0042926429802828256
44 42 Kappa3 6.875684363679099e-05 0.004125872983604274
45 43 TPSA 6.797192644463285e-05 0.004078772673784948
46 44 EState_VSA3 6.548800506792405e-05 0.003929720687691796
47 45 fr_unbrch_alkane 6.408726598462923e-05 0.0038456669232203814
48 46 PEOE_VSA6 6.219732815898181e-05 0.0037322579445197065
49 47 BalabanJ 6.178383433494838e-05 0.003707445534478331
50 48 Chi4v 6.17431378988754e-05 0.0037050034746448483
51 49 NumHeteroatoms 6.0596451475873126e-05 0.0036361945782050565
52 50 fr_ether 5.8926466134383145e-05 0.003535984227656303
53 51 PEOE_VSA7 5.871099735165116e-05 0.0035230546517412108
54 52 SMR_VSA10 5.721108958871092e-05 0.003433050099616859
55 53 EState_VSA5 5.710580714623577e-05 0.0034267324450812505
56 54 qed 5.5253244941168484e-05 0.003315566254953181
57 55 SMR_VSA1 5.525285464499349e-05 0.0033155428345580775
58 56 MolLogP 5.517774179251296e-05 0.003311035558301943
59 57 Chi1n 5.346337647519089e-05 0.003208162110763661
60 58 fr_amide 5.0810349358816544e-05 0.0030489626431144307
61 59 fr_NH0 5.029127108185271e-05 0.003017814455879219
62 60 PEOE_VSA2 4.9788393991850435e-05 0.0029876384488089396
63 61 PEOE_VSA14 4.9700593096356385e-05 0.0029823698046494026
64 62 EState_VSA10 4.9623657018031535e-05 0.0029777531225820613
65 63 fr_NH1 4.943402583089984e-05 0.002966373976151657
66 64 fr_C_O 4.935291115736899e-05 0.002961506550272384
67 65 Chi2v 4.927364457811384e-05 0.0029567500224774324
68 66 SlogP_VSA3 4.904151618216947e-05 0.002942820757739605
69 67 PEOE_VSA1 4.8714844505866376e-05 0.0029232182604102125
70 68 PEOE_VSA9 4.850711395427413e-05 0.002910753030400366
71 69 FpDensityMorgan3 4.8287432116560836e-05 0.002897570642855094
72 70 SlogP_VSA5 4.749844940366094e-05 0.0028502263744520774
73 71 BCUT2D_MWHI 4.5015583317308974e-05 0.0027012377128767897
74 72 VSA_EState2 4.2136145461009934e-05 0.0025284520783001225
75 73 EState_VSA4 4.1831934943235935e-05 0.0025101974015258035
76 74 NHOHCount 4.088910292389298e-05 0.002453621140154162
77 75 EState_VSA2 4.0745274960436076e-05 0.0024449904951546857
78 76 NumRotatableBonds 4.0335993844433405e-05 0.0024204308759241244
79 77 EState_VSA9 3.864510273664106e-05 0.0023189660388133622
80 78 SMR_VSA3 3.708782131451258e-05 0.0022255186813201987
81 79 MinAbsEStateIndex 3.499441478576786e-05 0.0020999002121787937
82 80 fr_C_O_noCOO 3.491279810737572e-05 0.002095002662632039
83 81 Chi3n 3.4568125280744395e-05 0.002074319975231599
84 82 fr_ester 3.4514666934451386e-05 0.002071112114965592
85 83 AvgIpc 3.439865014138093e-05 0.002064150327209563
86 84 PEOE_VSA8 3.14926107017546e-05 0.0018897684187470418
87 85 fr_Al_OH 3.0567045547130047e-05 0.0018342282853720483
88 86 VSA_EState1 2.7665609521926672e-05 0.0016601226127312342
89 87 EState_VSA8 2.7058888674368435e-05 0.0016237152818951435
90 88 NumHDonors 2.6567371350402927e-05 0.0015942209371774688
91 89 HallKierAlpha 2.393376536217566e-05 0.0014361868678172652
92 90 PEOE_VSA12 2.3528662497188035e-05 0.0014118779717448634
93 91 SlogP_VSA1 2.3160191294889317e-05 0.0013897672217687404
94 92 BCUT2D_MRLOW 2.2619810326981295e-05 0.0013573407298238334
95 93 PEOE_VSA10 2.174594561475292e-05 0.0013049029706597558
96 94 MinEStateIndex 2.171402321594237e-05 0.0013029874120643085
97 95 VSA_EState5 1.945926401131051e-05 0.0011676866973301346
98 96 VSA_EState3 1.7815663362081474e-05 0.001069059605744739
99 97 RingCount 1.7296870366910907e-05 0.001037928537335542
100 98 fr_Al_OH_noTert 1.7254405637991995e-05 0.0010353803680401607
101 99 EState_VSA1 1.540727359615665e-05 0.0009245400242219298
102 100 VSA_EState4 1.1085831784282549e-05 0.0006652244553453972
103 101 fr_NH2 1.0125941939168646e-05 0.0006076246097196683
104 102 fr_oxazole 8.353549521899545e-06 0.0005012691459728896
105 103 NumAromaticHeterocycles 7.922694708598151e-06 0.0004754149598289392
106 104 NumAliphaticRings 7.896368517464427e-06 0.0004738352113266139
107 105 EState_VSA7 7.839143955943844e-06 0.00047040135282049077
108 106 NumAliphaticHeterocycles 7.703187421353628e-06 0.0004622430464855839
109 107 VSA_EState6 7.5968285508048484e-06 0.0004558607990269605
110 108 PEOE_VSA11 7.095189538236204e-06 0.0004257590849283305
111 109 EState_VSA6 6.8495818720998e-06 0.00041102097333566777
112 110 NumSaturatedHeterocycles 5.594313837886118e-06 0.000335696450050352
113 111 SMR_VSA4 5.5013434416869925e-06 0.0003301176010854512
114 112 VSA_EState9 5.294942309201807e-06 0.0003177321451619004
115 113 PEOE_VSA13 5.223063149962858e-06 0.00031341891224570117
116 114 fr_Ar_N 5.00394824555643e-06 0.00030027054451126707
117 115 SlogP_VSA6 4.863456159041741e-06 0.00029184007456091313
118 116 NumAromaticRings 4.83394740936262e-06 0.0002900693511442861
119 117 fr_SH 4.763492589616484e-06 0.0002858415881758338
120 118 NumSaturatedRings 4.349624416005862e-06 0.0002610067146424593
121 119 PEOE_VSA5 4.314136319399025e-06 0.00025887719020118116
122 120 SlogP_VSA11 4.3018552536705685e-06 0.00025814024367166083
123 121 fr_Ar_NH 4.155014610570978e-06 0.0002493288176344205
124 122 NumAromaticCarbocycles 4.09878174866094e-06 0.00024595446777375836
125 123 fr_Ar_OH 4.027589041990684e-06 0.00024168242662783092
126 124 SMR_VSA7 3.941698294486318e-06 0.00023652840419274317
127 125 SlogP_VSA10 3.5797830780572347e-06 0.00021481105745547896
128 126 fr_alkyl_halide 3.4836800117910426e-06 0.00020904422722045862
129 127 SlogP_VSA12 3.4529046591289926e-06 0.00020719749910739986
130 128 fr_halogen 3.4441821589920563e-06 0.0002066740904434627
131 129 fr_phenol 3.3602829721144243e-06 0.00020163957503851814
132 130 VSA_EState10 3.170845893392136e-06 0.00019027207641798835
133 131 fr_Ndealkylation2 2.87699442647898e-06 0.00017263901235626433
134 132 SMR_VSA9 2.860452390882169e-06 0.000171646378981131
135 133 fr_benzene 2.7963278552869737e-06 0.00016779847563065173
136 134 fr_allylic_oxid 2.7382497689250845e-06 0.00016431339989439827
137 135 PEOE_VSA4 2.3554899181549234e-06 0.00014134523492389357
138 136 fr_piperzine 2.2871964499741387e-06 0.00013724716758368533
139 137 PEOE_VSA3 2.1122763989480423e-06 0.00012675078824679153
140 138 SlogP_VSA4 1.8967659693447366e-06 0.00011381871323935988
141 139 fr_imidazole 1.8629239766543043e-06 0.00011178796610253125
142 140 fr_aniline 1.8593937071035018e-06 0.00011157612618967197
143 141 fr_para_hydroxylation 1.772413521584502e-06 0.0001063567301476218
144 142 fr_phenol_noOrthoHbond 1.6546242407603233e-06 9.928858120701785e-05
145 143 fr_morpholine 1.5149275937373432e-06 9.090584297521503e-05
146 144 fr_Nhpyrrole 1.3068024548780294e-06 7.841693507588484e-05
147 145 fr_priamide 1.1961331202739558e-06 7.177603078760125e-05
148 146 fr_bicyclic 8.201167813013223e-07 4.9212521872674255e-05
149 147 fr_Ndealkylation1 7.660094963999547e-07 4.596572092628411e-05
150 148 fr_methoxy 7.009840983402403e-07 4.206375976995301e-05
151 149 fr_thiazole 6.240670051229583e-07 3.7448216936733935e-05
152 150 SlogP_VSA8 4.020349535043417e-07 2.412480075278773e-05
153 151 fr_quatN 9.197851898785228e-10 5.5193296622018114e-08
154 152 fr_nitrile 0.0 0.0
155 153 fr_nitro_arom_nonortho 0.0 0.0
156 154 fr_nitroso 0.0 0.0
157 155 fr_lactone 0.0 0.0
158 156 fr_oxime 0.0 0.0
159 157 fr_nitro_arom 0.0 0.0
160 158 fr_lactam 0.0 0.0
161 159 fr_nitro 0.0 0.0
162 160 fr_piperdine 0.0 0.0
163 161 fr_phos_acid 0.0 0.0
164 162 fr_phos_ester 0.0 0.0
165 163 fr_ketone 0.0 0.0
166 164 fr_prisulfonamd 0.0 0.0
167 165 fr_pyridine 0.0 0.0
168 166 fr_sulfide 0.0 0.0
169 167 fr_sulfonamd 0.0 0.0
170 168 fr_sulfone 0.0 0.0
171 169 fr_term_acetylene 0.0 0.0
172 170 fr_tetrazole 0.0 0.0
173 171 fr_thiocyan 0.0 0.0
174 172 fr_thiophene 0.0 0.0
175 173 NumRadicalElectrons 0.0 0.0
176 174 fr_ketone_Topliss 0.0 0.0
177 175 NumSaturatedCarbocycles 0.0 0.0
178 176 fr_isothiocyan 0.0 0.0
179 177 SlogP_VSA7 0.0 0.0
180 178 fr_aldehyde 0.0 0.0
181 179 SMR_VSA8 0.0 0.0
182 180 fr_N_O 0.0 0.0
183 181 fr_Imine 0.0 0.0
184 182 fr_HOCCN 0.0 0.0
185 183 fr_C_S 0.0 0.0
186 184 fr_COO2 0.0 0.0
187 185 fr_isocyan 0.0 0.0
188 186 fr_COO 0.0 0.0
189 187 SlogP_VSA9 0.0 0.0
190 188 fr_Ar_COO 0.0 0.0
191 189 fr_ArN 0.0 0.0
192 190 EState_VSA11 0.0 0.0
193 191 fr_Al_COO 0.0 0.0
194 192 fr_alkyl_carbamate 0.0 0.0
195 193 fr_amidine 0.0 0.0
196 194 fr_aryl_methyl 0.0 0.0
197 195 fr_azide 0.0 0.0
198 196 fr_azo 0.0 0.0
199 197 fr_barbitur 0.0 0.0
200 198 fr_benzodiazepine 0.0 0.0
201 199 fr_diazo 0.0 0.0
202 200 fr_dihydropyridine 0.0 0.0
203 201 fr_epoxide 0.0 0.0
204 202 SMR_VSA2 0.0 0.0
205 203 NumAliphaticCarbocycles 0.0 0.0
206 204 fr_furan 0.0 0.0
207 205 fr_guanido 0.0 0.0
208 206 fr_hdrzine 0.0 0.0
209 207 fr_hdrzone 0.0 0.0
210 208 fr_imide 0.0 0.0
211 209 fr_urea 0.0 0.0

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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
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@ -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
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