|
F
|
read_sdf()
|
0
|
97
|
18
|
21.39
|
|
F
|
SimThresholdSplit._pairs_from_fps_mem_opt()
|
0
|
41
|
10
|
11.17
|
|
F
|
CLIWrapper._transform_series()
|
0
|
42
|
10
|
100.34
|
|
F
|
read_smiles()
|
0
|
99
|
11
|
11
|
|
D
|
ChemAxonNMRPredictor._parse_outfile()
|
0
|
24
|
8
|
62.87
|
|
D
|
ChemAxonAtomFeaturizer._parse_outfile()
|
0
|
24
|
8
|
62.87
|
|
D
|
draw_3d()
|
0
|
66
|
9
|
81.9
|
|
C
|
plot_weights()
|
0
|
75
|
7
|
51.54
|
|
C
|
ForceField._transform_mol()
|
0
|
23
|
7
|
47.37
|
|
C
|
NMRShiftDB2Converter.get_spectra()
|
0
|
31
|
7
|
43.82
|
|
C
|
PropertyView.__setitem__()
|
0
|
25
|
7
|
7
|
|
C
|
write_sdf()
|
0
|
49
|
7
|
46.83
|
|
C
|
ChemicalObjectView.__getitem__()
|
0
|
13
|
10
|
10
|
|
C
|
PhysPropConverter.fix_temp()
|
0
|
19
|
10
|
81.62
|
|
C
|
MorganFeaturizer.grad()
|
0
|
57
|
7
|
9.36
|