Takashi Itoh commited on
Commit
3c1e14c
1 Parent(s): 6c9555d

Merge latest code

Browse files
app.py CHANGED
@@ -45,7 +45,7 @@ smiles_image_mapping = {
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  datasets = [" ", "BACE", "ESOL", "Load Custom Dataset"]
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- models_enabled = ["SELFIES-TED", "MHG-GED", "MolFormer", "SMI-TED"]
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  fusion_available = ["Concat"]
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  datasets = [" ", "BACE", "ESOL", "Load Custom Dataset"]
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+ models_enabled = ["SELFIES-TED", "MHG-GED", "MolFormer", "SMI-TED", "Mordred", "MorganFingerprint"]
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  fusion_available = ["Concat"]
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data/lce/test.csv ADDED
@@ -0,0 +1,31 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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data/lce/test_data.csv ADDED
@@ -0,0 +1,14 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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+ smiles1,conc1,mol1,smiles2,conc2,mol2,smiles3,conc3,mol3,smiles4,conc4,mol4,smiles5,conc5,mol5,smiles6,conc6,LCE_Predicted,LCE
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data/lce/train.csv ADDED
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13
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15
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16
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17
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18
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19
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20
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21
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22
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23
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24
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25
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26
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27
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28
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29
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30
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31
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32
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33
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34
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35
+ CCOCC,0.877,FS([N-]S(F)(=O)=O)(=O)=O.[Li+],0.123,O,0,O,0,O,0,O,0,2.018
36
+ CCOCC,0.707,FS([N-]S(F)(=O)=O)(=O)=O.[Li+],0.293,O,0,O,0,O,0,O,0,2.046
37
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38
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39
+ CCOP(=O)(OCC)OCC,0.259,FC(F)C(F)(F)COC(F)(F)C(F)F,0.556,FS([N-]S(F)(=O)=O)(=O)=O.[Li+],0.185,O,0,O,0,O,0,2.046
40
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41
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42
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43
+ COC(=O)OC,0.684,FS([N-]S(F)(=O)=O)(=O)=O.[Li+],0.316,O,0,O,0,O,0,O,0,2.097
44
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45
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46
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47
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48
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50
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51
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52
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53
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54
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56
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58
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59
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60
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61
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62
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63
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64
+ O=S1(=O)CCCC1,0.758,[Li+].C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F,0.235,[Li+].[N+](=O)([O-])[O-],0.007,O,0,O,0,O,0,1.824
65
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66
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67
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68
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69
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70
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71
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72
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73
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74
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75
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76
+ O1CCOC1,0.371,COCCOC,0.552,FS([N-]S(F)(=O)=O)(=O)=O.[Li+],0.077,O,0,O,0,O,0,1.959
77
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78
+ C1CCOC1,0.925,FS([N-]S(F)(=O)=O)(=O)=O.[Li+],0.075,O,0,O,0,O,0,O,0,1.377
79
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80
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81
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82
+ O=S1(=O)CCCC1,0.764,[Li+].C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F,0.236,O,0,O,0,O,0,O,0,1.456
83
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84
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85
+ C1C(OC(=O)O1)F,0.873,FS([N-]S(F)(=O)=O)(=O)=O.[Li+],0.127,O,0,O,0,O,0,O,0,1.489
86
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88
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89
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90
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91
+ C1COC(=O)O1,0.444,C1COS(=O)O1,0.497,[Li+].[O-]Cl(=O)(=O)=O,0.059,O,0,O,0,O,0,1.523
92
+ C1C(OC(=O)O1)F,0.105,C1COC(=O)O1,0.518,O=C(OCC)OCC,0.285,[Li+].F[P-](F)(F)(F)(F)F,0.077,[Rb+].[O-][N+]([O-])=O,0.008,O1CCOCCOCCOCCOCCOCC1,0.008,1.538
93
+ C1C(OC(=O)O1)F,0.82,FS([N-]S(F)(=O)=O)(=O)=O.[Li+],0.18,O,0,O,0,O,0,O,0,1.544
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95
+ COCCOC,0.906,FS([N-]S(F)(=O)=O)(=O)=O.[Li+],0.094,O,0,O,0,O,0,O,0,1.561
96
+ CCOP(=O)(OCC)OCC,0.648,FS([N-]S(F)(=O)=O)(=O)=O.[Li+],0.352,O,0,O,0,O,0,O,0,1.569
97
+ O=S1(=O)CCCC1,0.25,FS([N-]S(F)(=O)=O)(=O)=O.[Li+],0.75,O,0,O,0,O,0,O,0,1.569
98
+ C1C(OC(=O)O1)F,0.774,FS([N-]S(F)(=O)=O)(=O)=O.[Li+],0.226,O,0,O,0,O,0,O,0,1.587
99
+ C1C(OC(=O)O1)F,0.413,O=C(OCC)OCC,0.497,FS([N-]S(F)(=O)=O)(=O)=O.[Li+],0.09,O,0,O,0,O,0,1.59
100
+ C1COC(=O)O1,0.425,O=C(OCC)OCC(F)(F)F,0.481,FS([N-]S(F)(=O)=O)(=O)=O.[Li+],0.094,O,0,O,0,O,0,1.602
101
+ CC1COC(=O)O1,0.702,FS([N-]S(F)(=O)=O)(=O)=O.[Li+],0.298,O,0,O,0,O,0,O,0,1.602
102
+ O1CCOCC1,0.912,FS([N-]S(F)(=O)=O)(=O)=O.[Li+],0.088,O,0,O,0,O,0,O,0,1.602
103
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104
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105
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106
+ C1C(OC(=O)O1)F,0.696,FS([N-]S(F)(=O)=O)(=O)=O.[Li+],0.304,O,0,O,0,O,0,O,0,1.633
107
+ COC(C)C(C)OC,0.879,FS([N-]S(F)(=O)=O)(=O)=O.[Li+],0.121,O,0,O,0,O,0,O,0,1.638
108
+ C1COC(=O)O1,0.197,COC(=O)OC,0.156,COCCOCCOCCOCCOC,0.59,[Li+].F[P-](F)(F)(F)(F)F,0.026,[Li+].[N+](=O)([O-])[O-],0.031,O,0,1.638
109
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