Commit e1efb24e authored by Bharath Ramsundar's avatar Bharath Ramsundar
Browse files

local removals

parent 316fee60

deepchem/data/tests/a_image.tif

deleted100644 → 0
−15.9 KiB

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deepchem/data/tests/mini_emols.csv

deleted100644 → 0
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Original line number Diff line number Diff line 
smiles,id,activity

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CO[C@H]1O[C@H]2O[C@]3(C)CC[C@H]4[C@@]2([C@@H]([C@H]1C)CC[C@@H]4C)OO3,48866088_48866087,0

O=C1O[C@@H]2O[C@]3(C)CC[C@H]4[C@@]2([C@H]([C@@H]1C)CC[C@@H]4C)OO3,48866090_48866089,0

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OCC1O[C@@H](O[C@@H]2C[C@@H](C(=O)O)[C@@H]3[C@](C2)(C)[C@@H]2CC[C@@H]4C[C@@]2(CC3)[C@@H](O)C4=C)C(C([C@@H]1OS(=O)(=O)[O-])OS(=O)(=O)[O-])OC(=O)CC(C)C.[Na+].[Na+],48866104_48866103,0

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CO/C=C(\c1[c-][c-][c-][c-]c1Oc1n[c-]nc([c-]1)Oc1[c-][c-][c-][c-]c1C#N)/C(=O)OC,48866134_207297540,0

COC(=O)C1=C(C)NC(=C([C@@H]1c1cccc(c1)[N+](=O)[O-])C(=O)O[C@H]1CCN(C1)Cc1ccccc1)C.Cl,48866140_48866139,0

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deepchem/data/tests/no_labels.csv

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Original line number Diff line number Diff line 
smiles,id

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O=C1CCc2c(N1)[c-]c([c-][c-]2)OCCCCN1CC[N+](CC1)([O-])c1[c-][c-][c-]c(c1Cl)Cl,48866086_50429808

CO[C@H]1O[C@H]2O[C@]3(C)CC[C@H]4[C@@]2([C@@H]([C@H]1C)CC[C@@H]4C)OO3,48866088_48866087

O=C1O[C@@H]2O[C@]3(C)CC[C@H]4[C@@]2([C@H]([C@@H]1C)CC[C@@H]4C)OO3,48866090_48866089

O=C1O[C@@H]2O[C@]3(C)CC[C@H]4[C@@]2([C@H](C1=C)CC[C@@H]4C)OO3,48866092_48866091

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OC1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cnc(nc1=O)N,48866106_48866105

C/C=C(/C(=O)OC1C[C@H](OC(=O)C)C2([C@@H]3[C@@]41CO[C@@]([C@H]4[C@@](C)([C@H]([C@H]3OC2)O)[C@@]12OC2(C)C2CC1O[C@@H]1C2(O)C=CO1)(O)C(=O)OC)C(=O)OC)\C,48866108_48866107

CN1CCC(=C2c3[c-][c-][c-][c-]c3CCc3c2n[c-][c-][c-]3)CC1.OC(=O)/C=C\C(=O)O,48866111_33542275

Clc1[c-][c-]c([c-][c-]1)Cc1nn(C2CCC[N+](CC2)([O-])C)c(=O)c2c1[c-][c-][c-][c-]2,48866115_48866114

CC[C@@H]1OC(=O)[C@H](C)[C@H](OC2OC(C)C(C(C2)(C)OC)O)[C@@H](C)[C@H](OC2OC(C)CC(C2O)[N+](C)(C)[O-])[C@](C[C@@H](CN([C@@H]([C@H](C1(C)O)O)C)C)C)(C)O,48866130_48866129

CO/C=C(\c1[c-][c-][c-][c-]c1Oc1n[c-]nc([c-]1)Oc1[c-][c-][c-][c-]c1C#N)/C(=O)OC,48866134_207297540

COC(=O)C1=C(C)NC(=C([C@@H]1c1cccc(c1)[N+](=O)[O-])C(=O)O[C@H]1CCN(C1)Cc1ccccc1)C.Cl,48866140_48866139

O=S1(=O)N[C@H](Cc2[c-][c-][c-][c-][c-]2)Nc2c1[c-]c(c([c-]2)C(F)(F)F)S(=O)(=O)N,48866148_48866147

O=S1(=O)N[C@@H](Cc2[c-][c-][c-][c-][c-]2)Nc2c1[c-]c(c([c-]2)C(F)(F)F)S(=O)(=O)N,48866150_48866149

[c-]1[c-][c-]c([c-][c-]1)/C=N/N=C/c1[c-][c-][c-][c-][c-]1,48866152_48866151

O=C(c1[c-][c-][c-][c-][c-]1)NOCC(=O)O,48866154_48866153

CC(CC(c1[c-][c-]c([c-][c-]1)OCCOCC[N+](Cc1[c-][c-][c-][c-][c-]1)(C)C)(C)C)(C)C.[Cl-],48866156_515814

O=C1CN(C1)C(c1[c-][c-][c-][c-][c-]1)c1[c-][c-][c-][c-][c-]1,48866158_48866157

OC(=O)c1[c-][c-]c2c([c-]1)n[c-]n2,48866160_48866159

Cc1c(OCC(F)(F)F)[c-][c-]n2c1c(Sc1nc3c(n1)[c-][c-][c-][c-]3)n1c2nc2c1[c-][c-][c-][c-]2,48866162_48866161

CCc1oc2c(c1C(=O)c1[c-]c(I)c(c([c-]1)I)O)[c-][c-][c-][c-]2,48866164_48866163

[c-]1[c-]c2[c-]c3c4[c-][c-][c-][c-]c4[c-][c-]c3c3c2c([c-]1)[C-]=[C-]3.[c-]1[c-][c-]c2c([c-]1)[c-]c1c3c2[C-]=[C-]c3[c-]c2c1[c-][c-][c-][c-]2,48866166_48866165

O=C1CC(=O)Nc2c(N1)[c-][c-][c-][c-]2,48866168_48866167

ClCC(=O)N1[C@@H](Cc2c([C@H]1c1[c-][c-]c3c([c-]1)OCO3)nc1c2[c-][c-][c-][c-]1)C(=O)OC,48866170_207350992

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