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+ Data/moses.txt filter=lfs diff=lfs merge=lfs -text
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+ Trained[[:space:]]Models/gpt_model_moses filter=lfs diff=lfs merge=lfs -text
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+ Trained[[:space:]]Models/gpt_model_state_10m filter=lfs diff=lfs merge=lfs -text
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+ Trained[[:space:]]Models/gpt_model_state_32m filter=lfs diff=lfs merge=lfs -text
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+ Trained[[:space:]]Models/gpt_model_state_50m filter=lfs diff=lfs merge=lfs -text
Data/moses.txt ADDED
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Data/pubchem cleaner.py ADDED
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+ data = []
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+ with gzip.open(curr_dir+'/CID-SMILES.gz', 'r') as f:
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+ for line in f:
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+ data.append(line.split()[1])
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+
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+ with open(curr_dir+'/smiles_pubchem112m.txt', 'w')as f:
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+ for d in data:
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+  f.write(d+'\n')
Data/pubchem smiles.txt ADDED
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+ https://ftp.ncbi.nlm.nih.gov/pubchem/Compound/Extras/
Outputs/gpt_without_fine_tuning_20m.txt ADDED
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Outputs/gpt_without_fine_tuning_32m.txt ADDED
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881
+ CCC1=C(C=CC(=C1)C2=NOC(=N2)CNC(=O)CC3CCCNC3)C
882
+ CC(CC1=NOC(=N1)C2=C(C=C(C=C2)OC)OCC3CC3)NC.Cl
883
+ CC(CC1=NOC(=N1)CCC(=O)C(C)OC)NCC
884
+ CC(C1=CC(=CC=C1)OC)CC2=NOC(=N2)C(C)NC
885
+ CC(C)CC(=O)N1CCC(CC1)C2=NC(=NO2)CC(C)NC.Cl
886
+ C1CC(C1)(C2=NOC(=N2)CCC(C(F)(F)F)NC(=O)C3=CC=CC=C3)NC(=O)NCCO
887
+ CCC(CC)OC1=CC=C(C=C1)C(=O)NCCC2=NC(=NO2)CC(C)NC
888
+ CC(C1=NOC(=N1)CC2=CC=CS2)NC.Cl
889
+ CN(CC1=CC(=C(C=C1)[N+](=O)[O-])OC)CC2=NC(=NO2)CC(C)NC
890
+ CC(CC1=NOC(=N1)C2CCN(CC2)C(=O)CC3CC3)NC.Cl
891
+ CCCC(CC1=NOC(=N1)C2=CC=CC=C2CN3C=CC=N3)NC.Cl
892
+ CC(CC1=NOC(=N1)C2=C(C=CC(=C2)NC(=O)C)NC(=O)C3CC3)NC
893
+ CC(CC1=NOC(=N1)C2=CC(=C(C=C2)S(=O)(=O)C)OC)NC
894
+ CC(C)C1=CC(=NN1CC2=NOC(=N2)CCC3=CN(N=N3)CC4=CC=CC=C4)NC
895
+ C1CC(C1)(C2=NOC(=N2)CCCCOCC3=CC=CC=C3)NC.Cl
896
+ CC(CC1=NOC(=N1)C2=C(C=C(C=C2)S(=O)(=O)N)Br)NC
897
+ CC1=C(C=NN1C2=CC=C(S2)C3=NC(=NO3)CC(C)NC)[N+](=O)[O-]
898
+ C1CC2=C(C1)C=C(C=C2)CCC3=NC(=NO3)CC(C(F)(F)F)NCCOC.Cl
899
+ CC(C1=NOC(=N1)C2CC3CCC2CCN3C(=O)CCC(=O)NC4CC4)NC
900
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901
+ CC(C)CC1=NOC(=N1)CC2=CC=C(C=C2)C3=NOC(=N3)CCC4=NC(=NO4)CC(C)NC
902
+ CC(C1=NOC(=N1)C2=CC=CC=C2OCC3=CC=C(C=C3)F)NC.Cl
903
+ CC(C1=NOC(=N1)CCC2=CC=C(C=C2)OC)N(CC3=COC=C3)NC.Cl
904
+ CC(CC1=NOC(=N1)CC2=C(C=CS2)OC3CC3)NC.Cl
905
+ C1CC(C1)(C2=NOC(=N2)C3=CC(=C(C=C3)F)C(F)(F)F)NC.Cl
906
+ C1CCC(CC1)CC2=NOC(=N2)CCC3=NC(=NO3)C(CCC4=CC=CC=C4)NC(=O)C5CC5
907
+ CC1=C(C(=NO1)C)COC2=C(C=CC=C2Cl)C3=NC(=NO3)CC(C)NC
908
+ C1CC(C1)(C2=NOC(=N2)C3=CC=CC(=C3)S(=O)(=O)C4=CC=CC=C4)NC.Cl
909
+ CC(CC1=NOC(=N1)C2=COC(=N2)CCC3=CC=C(C=C3)OC)NC
910
+ CC(CC1=NOC(=N1)C2CN(CCOC2)CC(F)(F)F)NC.Cl
911
+ C1CC(C1)(C2=NOC(=N2)C3=CC4=C(NCC4=O)C=C3)NC.Cl
912
+ CC(CC1=NOC(=N1)CC2=CC(=CC=C2)OC3=CC=CC=C3F)NC
913
+ CC1=C(SC2=C1C=CC(=C2)Br)C3=NC(=NO3)CC(C)NC
914
+ COC1=C(C=CC(=C1)CC2=NOC(=N2)CCC3=NOC(=N3)CC(C)NC)OC
915
+ CC1=NOC(=N1)CN2CC(CC2=O)C3=NC(=NO3)CC(C)NC
Outputs/gpt_without_fine_tuning_4m.txt ADDED
@@ -0,0 +1,89 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ CC(CC1=C(NC2=CC(=C(C=C21)N)N)N)NC(=O)C3=CC=CC=C3
2
+ CC(C)C1(CCC2=C(O1)C=CC(=N2)OC)CC(=O)N
3
+ CCCCCCCC=CCCC=CCCC=CCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC
4
+ CC(C)C(CCN(C)C)(C#N)C(=O)C(C1=CC=C(C=C1)Cl)NC(=O)CN(CCCl)CCCl
5
+ C1=CC=C2C(=C1)NC(=O)C=C2C(=O)CC3=CC=CC=N3
6
+ C1=CC2=C(C=C1Cl)OC3=CC(=C(C=C3O2)O)Cl
7
+ CC1=C2C(=CC=C1)C3=C(C2=O)C=C(C=C3)C
8
+ CCCCCCCCCCCCCC(CCCC)C(=O)OCC(CO)O
9
+ CC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C(=O)O
10
+ CC(C1=CC=C(C=C1)OCCN(C)C)NC(=O)C2=CC=C(C=C2)Cl
11
+ CCOC1=CC=C(C=C1)C(=O)NC(=O)OCCN2CCC2
12
+ CC(C)C(=O)CC(C)(C)C
13
+ CCCCC(CC)(C#CCN(CCCCC)CC)O
14
+ CC(C)(C)C(=O)NCC1=CC=C(C=C1)OCCN2CCC2
15
+ CCC(C)(C)C(=O)N(C1=CC=C(C=C1)CCN(C(=O)N(CC)CC)N(CC)CC)NC(=O)C2=CC=CC=C2.C(=O)(C(=O)O)O
16
+ CCN(CC)CCOC1=C(C=C(C=C1)Cl)C(=O)CCl
17
+ CCCCCCCCCCCCCCCCCCC(=CCCCCCCCCCCCCCCC)Cl
18
+ CC1=C(C(=C(C(=C1)C(C)C)O)CC2=CC=CC=C2)OC
19
+ CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCN(CC)CC)NC(=O)C2=CC=C(C=C2)Cl
20
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21
+ CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCC)CCCCCCCCCC(=O)O
22
+ CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC)CCCCCCCCCCCCCCCCC(C)CC(=O)O
23
+ CC(C)(C)NCC1=CC(=CC2=C1OCCO2)O
24
+ CCCCCCCCCCCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)OCCCN(C)C
25
+ CCC(C)(C)NC(=O)C(CC1=CC=C(C=C1)OC)N
26
+ CCCCOC1=CC=C(C=C1)NN=NC2=CC=C(C=C2)C(=O)OCC[NH+](CC)CC.[Cl-]
27
+ CC1=C(C=CC(=C1)C)OCCNC(=O)CCl
28
+ CC1=CC(=C(C=C1)C(=O)OCC2=CN=C(O2)[N+](=O)[O-])[N+](=O)[O-]
29
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30
+ CC(=O)OC1=CC=C(C=C1)C(=O)OCC[NH+]2CCCC2.[Cl-]
31
+ C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C2=CC=C(C=C2)Cl
32
+ CC1=C(C(=CC=C1)C)NC(=O)C[NH+](CCCl)CCCl.[Cl-]
33
+ CCCCN(CCCC)N=O
34
+ CCCCCCCCCCCCC(=O)OCC1C(C(C(O1)C)OC)OCCCCCCCCC
35
+ CC(=C)C1=CC2=C(C=C1)SC3=CC=CC=C3C2N4CCN(CC4)C
36
+ CCCCN(CCCC)N=O
37
+ CCCC(=CCC)C(=O)C(=O)O
38
+ CC1CC(=C(C1)C)C
39
+ CC1=C2C(=C(C=C1)C)N(C3=CC=CC=C23)CC[NH+](C)C.[Cl-]
40
+ C1=CC=C2C(=C1)C3=C(O2)C=C(C=C3)[N+](=O)[O-]
41
+ COC1=C(C=C(C=C1)CC(=O)N)OC
42
+ CC(C)CC(=O)C=CC(=O)OCC(C)(C)C
43
+ CN(C)CCN(CCN(C)C)C1=CC=CC2=C1C=C(C=C2)OC.Cl.Cl
44
+ CC(C)C1=CC=C(C=C1)NC(=O)CCl
45
+ CCN(CC)CCOC(=O)C1=C(C=C(C=C1)OC)OC
46
+ CC(=O)CCCCC(=O)C1=CC=C(C=C1)OCCCCC2=CC=CC=C2
47
+ CCC1=C(C(=CC=C1)NC(=O)C)C
48
+ CC1=CC2=CC3=C(C=C2C(=C1)C)OCO3
49
+ CCOC(=O)C(CC1=CC=C(C=C1)OCCN(C)C)NC(=O)C2=CC=C(C=C2)Cl
50
+ COC1=C(C=CC(=C1)C=O)CCN2CCN(CC2)CCC(=O)C3=CC=C(C=C3)F
51
+ CC1=C(C=C(C=C1)C(=O)OCCN2CCCC2)C
52
+ CCCCCC(C)(C)C1=CC=C(C=C1)C(C)NC(=O)C
53
+ CC1=C(C(=C(C=C1C(=O)NC2CCN(CC2)CC3=CC(=C(C=C3)Cl)Cl)NC(=O)C)C)C
54
+ CCCCCCCCCCCCC(CCC)(C)Cl
55
+ CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N(CCO)CCO
56
+ CN1CCN(CC1)C2=C(C(=C(C=C2)Cl)Cl)C3=CC=CC=C3
57
+ CC1=C(C=C(C=C1)Cl)OCC(=O)O
58
+ CN(C)[C@H](C1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)N
59
+ CC1=C(C=C(C=C1)Cl)C(=O)NC2=CC=C(C=C2)C(=O)O
60
+ CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)O
61
+ CC1=C(C(=O)N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3
62
+ C1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)N(CCCl)CCCl
63
+ CC1=CC=C(C=C1)C(=O)C=CC2=C(N(C2=O)C)C
64
+ CCN(CC)CCN(CCOC(=O)C)C(C)CCO
65
+ CCCCCCCCCC(CCCCCCCCC)[NH3+].[Cl-]
66
+ C1=CC(=C(C=C1Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl
67
+ CCOC1=CC=C(C=C1)C2=C(C=CC(=C2)C)C
68
+ CC1=C(C(=C(C=C1)Cl)NC(=O)C)Cl
69
+ CCOC1=CC2=C(C=C1)N(C3=C2CCCC3)CC[NH+](C)C.[Cl-]
70
+ CC1=C(C(=CC=C1)C)C(=O)OC(C)C
71
+ C1CCC2(CC1)CCC3=C(C2=O)C=C(C=C3)Cl
72
+ CC1=C(C(=C(C=C1)CC2=CC=C(C=C2)C)C)OCCN(C)C
73
+ CCCCCCCC(=CCCC)C(=O)N
74
+ CCCCCCCCCCCCCCC(=O)C1=CC=C(C=C1)NC(=O)OCC[NH+]2CCCCCCCC2.[Cl-]
75
+ CC1(CC2=CC=CC=C2C(C1)(C)C)OCC[NH+](C)C.[Cl-]
76
+ CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCN(CC)CC)C(=O)C2=CC=C(C=C2)Cl
77
+ CC1=CC(=C(C(=C1)C)C)NC(=O)CN2CCCCC2
78
+ CCCCC(CC)(C)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
79
+ CCCCCCCCCCCC(=O)CC(C)(C)[N+](=O)[O-]
80
+ CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OC
81
+ CC(=O)OC1=C(C=C(C=C1CC2=C(C(=C(C=C2)I)NC(=O)C)I)I)C(=O)OC
82
+ CN1CCC2=C(C1)C=C(C=C2)C3=CC=CC=C3
83
+ CCCCCCC(C)(C)NC(=O)OCCN1CCCC1
84
+ CCCCCCCCCCCCCCCCCCCCC(=O)N(CCO)CCO
85
+ CCCCCCCCCCCCCCCN(CCCO)C(=O)C(CCCCCCCCC)NC(=O)CCCCCCCCCCCCCCC
86
+ CN(C)CCCN1C2=C(C=C(C=C2)Cl)C3=C1C=C(C=C3)Cl
87
+ CC1CC2=C(O1)C=CC(=C2)OCC(CNC(C)C)O
88
+ CC1=C(C2=C(N1C(=O)C3=CC=CC=C3)C=CC(=C2)OC)CC(=O)O
89
+ CCOC(=O)NC1=CC=C(C=C1)NC(=O)CN2CCCC2
Outputs/gpt_without_fine_tuning_50m.txt ADDED
The diff for this file is too large to render. See raw diff
 
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