RYDE-WORK/lnp_ml
1
0
Fork 0
mirror of https://github.com/RYDE-WORK/lnp_ml.git synced 2026-09-18 19:13:21 +08:00
Code Issues Packages Projects Releases Wiki Activity

增加特征重要度结果

Browse Source
This commit is contained in:
RYDE-WORK 2026-03-03 15:23:10 +08:00
parent ac5f598484
commit 8e02bf7f05
29 changed files with 1547 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

8
lnp_ml/interpretability/token_importance.py
View File

@ -211,7 +211,13 @@ class _ReplacingDescWrapper(nn.Module):
self.organ_index = organ_index self.organ_index = organ_index
def forward(self, raw_desc: torch.Tensor) -> torch.Tensor: 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") out = self.model.forward_replacing_token(raw_desc, "desc", base, task="biodist")
return out[:, self.organ_index] return out[:, self.organ_index]

211
reports/feature_importance/desc/desc_importance_biodist_heart.csv Normal file
View File

@ -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

BIN
reports/feature_importance/desc/desc_importance_biodist_heart.png Normal file
View File

Binary file not shown.
Side by Side

After

Width:  |  Height:  |  Size: 155 KiB

211
reports/feature_importance/desc/desc_importance_biodist_kidney.csv Normal file
View File

@ -0,0 +1,211 @@
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
unable to load file

BIN
reports/feature_importance/desc/desc_importance_biodist_kidney.png Normal file
View File

Binary file not shown.

211
reports/feature_importance/desc/desc_importance_biodist_liver.csv Normal file
View File

@ -0,0 +1,211 @@
rank,feature,ig_raw,ig_normalized
0,BCUT2D_MWLOW,0.053332374013140685,0.25374106216254844
1,BCUT2D_CHGHI,0.015341146022911046,0.0729890382469207
2,BCUT2D_CHGLO,0.013885965751178925,0.06606568269375675
3,BCUT2D_LOGPHI,0.013335606504995927,0.06344722172550799
4,MaxEStateIndex,0.008946024130596997,0.042562771806673505
5,SPS,0.008333530961741106,0.0396486943798088
6,BCUT2D_MRHI,0.005276272018388418,0.025103080276804083
7,BCUT2D_LOGPLOW,0.004162076472863581,0.019802038153522775
8,MaxAbsEStateIndex,0.003124883096615993,0.014867351599120048
9,MinAbsPartialCharge,0.002695026387500681,0.012822209226088944
10,MolWt,0.002512539076247597,0.011953983780562442
11,FractionCSP3,0.0023864069575204737,0.01135388115301492
12,MaxPartialCharge,0.0020888654791870738,0.009938258988302553
13,MaxAbsPartialCharge,0.0020580464139418023,0.009791630181786921
14,Kappa1,0.0019512299468754705,0.009283426219158447
15,LabuteASA,0.0019494957758459945,0.009275175500769608
16,HeavyAtomMolWt,0.0017156926901091079,0.008162803430155581
17,SlogP_VSA2,0.0016252978385722663,0.007732729088493374
18,Chi0,0.0016084974742613157,0.0076527974828999685
19,qed,0.0014944762698370757,0.007110315321642134
20,fr_unbrch_alkane,0.0014858090426795984,0.007069078990696121
21,Chi1,0.0014671115047414688,0.006980121144284173
22,SMR_VSA5,0.0014290820456453926,0.006799187227070438
23,NumHeteroatoms,0.0014133263110247926,0.006724225688009806
24,FpDensityMorgan3,0.0013163286896564494,0.006262737146975052
25,PEOE_VSA6,0.0012802885958943,0.006091268093874351
26,MinPartialCharge,0.0012766542140054927,0.00607397668433494
27,NumHAcceptors,0.0012755673085782615,0.006068805481239651
28,Chi0v,0.0012704247434828602,0.006044338542467608
29,PEOE_VSA2,0.001201912864982489,0.005718377488921552
30,Kappa3,0.001153117298488931,0.0054862213342405704
31,fr_C_O,0.001128805602370165,0.005370552836254172
32,Ipc,0.0011249112968146737,0.005352024779959652
33,NumValenceElectrons,0.00111939363454917,0.00532577322994318
34,Chi2v,0.001064882889305516,0.005066425795043904
35,VSA_EState8,0.001058764883796688,0.00503731797367177
36,PEOE_VSA1,0.001046492985165465,0.004978931587334076
37,Chi1v,0.001043374491428188,0.00496409463458472
38,TPSA,0.001013848464237276,0.0048236177546502855
39,ExactMolWt,0.0010128318971557677,0.004818781202447344
40,FpDensityMorgan2,0.0010091990027346546,0.00480149686987834
41,MolLogP,0.001000211711270274,0.004758737759219316
42,fr_amide,0.0009882108659633449,0.004701640971548128
43,Chi2n,0.0009691356328362671,0.004610886153218264
44,Chi1n,0.0009597190231726626,0.004566084462271141
45,PEOE_VSA14,0.0009071783337019447,0.004316110021797747
46,Chi0n,0.0008487116715382006,0.00403794140033582
47,NOCount,0.0008181686173350611,0.003892625779972035
48,BalabanJ,0.0008114755835794854,0.003860782129175408
49,FpDensityMorgan1,0.0008017798658722243,0.003814652517377844
50,HeavyAtomCount,0.0007685718631431709,0.0036566577901472382
51,EState_VSA5,0.0007507167756725658,0.0035717080960143604
52,Chi3v,0.0007497036717485959,0.0035668880205816443
53,Chi4n,0.0007475180372910496,0.0035564893608741235
54,fr_NH0,0.0007390684302786517,0.003516288407928476
55,SlogP_VSA3,0.0007282908299223219,0.003465011490060451
56,SMR_VSA6,0.0007265338136084126,0.003456652079965217
57,SlogP_VSA5,0.0007110880311044149,0.0033831652095414394
58,Kappa2,0.0007019222693909374,0.003339556985536006
59,EState_VSA4,0.0006885115652136152,0.0032757524693248392
60,Chi4v,0.0006615149573164618,0.0031473098846965656
61,VSA_EState7,0.0006068811562011739,0.002887376983124345
62,VSA_EState2,0.0006064971586460924,0.0028855500262468916
63,PEOE_VSA7,0.0005828110496020016,0.002772857902962361
64,SMR_VSA1,0.000582562341378156,0.0027716746162616494
65,fr_ester,0.0005808372733423156,0.002763467207463216
66,MolMR,0.0005777489932616045,0.0027487740031490403
67,BertzCT,0.0005606361905611596,0.002667355899902425
68,NumRotatableBonds,0.0005599652028128477,0.0026641635210311455
69,VSA_EState5,0.0005500547730384193,0.0026170123670841787
70,PEOE_VSA12,0.0005464093273649953,0.0025996683190393165
71,fr_ether,0.0005456070069179859,0.0025958510945825776
72,EState_VSA3,0.0005396609192486873,0.0025675612119580448
73,EState_VSA2,0.0005325340675702121,0.0025336535724007716
74,PEOE_VSA9,0.000509755000727925,0.002425276911459155
75,BCUT2D_MWHI,0.00048218619599065747,0.0022941119684760703
76,fr_C_O_noCOO,0.0004804453515628628,0.0022858294998565495
77,fr_Al_OH,0.0004646957696309545,0.0022108972336305267
78,SMR_VSA3,0.0004324500750859148,0.002057480909391679
79,VSA_EState1,0.000432198622437696,0.002056284565459438
80,VSA_EState6,0.000423522852725143,0.0020150075913386452
81,Chi3n,0.00039949166333677687,0.0019006736687772576
82,AvgIpc,0.0003865750104769076,0.0018392197155847633
83,EState_VSA10,0.0003863243619896519,0.0018380271976336587
84,MinEStateIndex,0.0003662380502983998,0.0017424619399871394
85,EState_VSA9,0.0003591933570463285,0.0017089451880805118
86,SMR_VSA10,0.0003462139201856692,0.0016471925255329201
87,fr_NH1,0.0003401252878783136,0.0016182244539371393
88,BCUT2D_MRLOW,0.00033646228683880633,0.0016007968821917286
89,PEOE_VSA11,0.0003207694350076865,0.0015261345224961574
90,SlogP_VSA1,0.0003042975198550516,0.001447765589479016
91,EState_VSA8,0.00030400615064765484,0.0014463793333159562
92,NumAliphaticRings,0.0003028899070212873,0.0014410685469759955
93,NumHDonors,0.00029951047212071845,0.0014249901064968928
94,PEOE_VSA8,0.00029044374402162294,0.0013818530577385407
95,HallKierAlpha,0.00028614997078980973,0.0013614244418989952
96,MinAbsEStateIndex,0.0002857294316334796,0.0013594236299309802
97,EState_VSA1,0.0002797949851097474,0.0013311891327396938
98,NHOHCount,0.0002466239077499931,0.0011733700864646063
99,PEOE_VSA10,0.0002457454007319216,0.0011691903868354884
100,NumSaturatedHeterocycles,0.00019380007825020687,0.0009220485420408278
101,VSA_EState3,0.00019264619355530415,0.0009165586696412683
102,EState_VSA6,0.00019191891894805232,0.000913098493064796
103,fr_SH,0.00019035038058313577,0.0009056358102549407
104,fr_phenol,0.00018009022719279934,0.000856820765596078
105,NumAliphaticHeterocycles,0.00016171843692534813,0.0007694127388102828
106,RingCount,0.0001567618249207889,0.0007458305147290033
107,fr_NH2,0.00015534255742569338,0.0007390780224883693
108,fr_oxazole,0.00015391090551865192,0.0007322666085533693
109,fr_Al_OH_noTert,0.000152980890755542,0.000727841848955002
110,PEOE_VSA13,0.00015012118563561245,0.0007142361427019143
111,EState_VSA7,0.00014118608762483207,0.000671725354428674
112,NumAromaticRings,0.00013902020377047083,0.0006614206627682029
113,SlogP_VSA12,0.00012994908488620768,0.0006182627238373659
114,SlogP_VSA11,0.00012837067979377874,0.0006107530977971485
115,VSA_EState4,0.00012391427119038247,0.0005895507066908108
116,fr_phenol_noOrthoHbond,0.00010409149134352364,0.0004952392625365153
117,VSA_EState10,9.740767597444317e-05,0.0004634394703384224
118,SlogP_VSA8,9.561795532435611e-05,0.0004549244618256672
119,fr_benzene,9.294710454943059e-05,0.0004422172736487395
120,NumAromaticHeterocycles,8.770310683156147e-05,0.0004172677457956903
121,PEOE_VSA4,8.639745691495415e-05,0.00041105581537289015
122,NumAromaticCarbocycles,8.553707886181716e-05,0.00040696236847306654
123,fr_Ndealkylation2,7.995981939451655e-05,0.00038042727103224577
124,PEOE_VSA5,7.768856287315365e-05,0.00036962124462074124
125,SMR_VSA7,7.611640805215656e-05,0.00036214135568751125
126,fr_Ar_OH,7.097060037290515e-05,0.00033765898957540573
127,fr_imidazole,6.60447357968993e-05,0.00031422305347256825
128,VSA_EState9,6.574292361618105e-05,0.00031278711245688845
129,SMR_VSA4,6.198426100870348e-05,0.00029490440875243643
130,fr_priamide,5.8950847748806914e-05,0.00028047224598476243
131,NumSaturatedRings,5.7748337234966836e-05,0.0002747510250436464
132,fr_Nhpyrrole,5.633497515306997e-05,0.0002680266291674677
133,SlogP_VSA6,5.5943427547820704e-05,0.00026616375118609996
134,fr_allylic_oxid,5.099672095612746e-05,0.000242628654389669
135,fr_Ar_N,4.788092027415579e-05,0.0002278045144716619
136,SlogP_VSA10,4.532377244070704e-05,0.00021563829424666172
137,fr_morpholine,4.500718837211555e-05,0.00021413207256959268
138,PEOE_VSA3,3.9860602081127347e-05,0.00018964600203268402
139,fr_piperzine,3.108773217744888e-05,0.00014790705137159496
140,fr_aniline,3.065292949543326e-05,0.0001458383773924733
141,fr_Ndealkylation1,2.9208873459201216e-05,0.00013896794795377108
142,fr_para_hydroxylation,2.872687568071086e-05,0.00013667473242498182
143,SMR_VSA9,2.599899842690257e-05,0.0001236962276305051
144,fr_alkyl_halide,2.358176284619006e-05,0.00011219567219683975
145,fr_methoxy,2.2889095196242206e-05,0.00010890014619643897
146,SlogP_VSA4,1.8931971023617852e-05,9.007321585159063e-05
147,fr_Ar_NH,1.6998330023921577e-05,8.087347310278493e-05
148,fr_halogen,1.0934707390459273e-05,5.2024390795132584e-05
149,fr_bicyclic,1.0036306895872215e-05,4.775004336616362e-05
150,fr_quatN,5.631654705704883e-06,2.6793895325308063e-05
151,fr_thiazole,3.5727953597668267e-06,1.699839743217297e-05
152,fr_nitroso,0.0,0.0
153,SlogP_VSA9,0.0,0.0
154,fr_nitro_arom,0.0,0.0
155,fr_nitro,0.0,0.0
156,fr_oxime,0.0,0.0
157,fr_nitrile,0.0,0.0
158,SlogP_VSA7,0.0,0.0
159,fr_nitro_arom_nonortho,0.0,0.0
160,fr_COO2,0.0,0.0
161,fr_phos_acid,0.0,0.0
162,fr_phos_ester,0.0,0.0
163,fr_piperdine,0.0,0.0
164,fr_lactam,0.0,0.0
165,EState_VSA11,0.0,0.0
166,fr_prisulfonamd,0.0,0.0
167,fr_pyridine,0.0,0.0
168,fr_sulfide,0.0,0.0
169,fr_sulfonamd,0.0,0.0
170,fr_sulfone,0.0,0.0
171,fr_term_acetylene,0.0,0.0
172,fr_tetrazole,0.0,0.0
173,fr_thiocyan,0.0,0.0
174,fr_thiophene,0.0,0.0
175,NumRadicalElectrons,0.0,0.0
176,fr_lactone,0.0,0.0
177,NumAliphaticCarbocycles,0.0,0.0
178,fr_ketone_Topliss,0.0,0.0
179,fr_ketone,0.0,0.0
180,fr_C_S,0.0,0.0
181,fr_HOCCN,0.0,0.0
182,fr_Imine,0.0,0.0
183,fr_N_O,0.0,0.0
184,fr_Ar_COO,0.0,0.0
185,fr_ArN,0.0,0.0
186,SMR_VSA2,0.0,0.0
187,fr_aldehyde,0.0,0.0
188,fr_alkyl_carbamate,0.0,0.0
189,fr_Al_COO,0.0,0.0
190,NumSaturatedCarbocycles,0.0,0.0
191,fr_amidine,0.0,0.0
192,fr_aryl_methyl,0.0,0.0
193,fr_azide,0.0,0.0
194,fr_azo,0.0,0.0
195,fr_barbitur,0.0,0.0
196,SMR_VSA8,0.0,0.0
197,fr_benzodiazepine,0.0,0.0
198,fr_diazo,0.0,0.0
199,fr_dihydropyridine,0.0,0.0
200,fr_epoxide,0.0,0.0
201,fr_furan,0.0,0.0
202,fr_guanido,0.0,0.0
203,fr_hdrzine,0.0,0.0
204,fr_hdrzone,0.0,0.0
205,fr_COO,0.0,0.0
206,fr_imide,0.0,0.0
207,fr_isocyan,0.0,0.0
208,fr_isothiocyan,0.0,0.0
209,fr_urea,0.0,0.0
Internal Server Error - Gitea4PDT
500 Internal Server Error

Gitea Version: 1.23.8