DeepPurpose.chemutils.atom_featuresΒΆ
Given an atom in molecular graph, return its feature based on the atom itself, its degree and other information.
def atom_features(atom):
return torch.Tensor(onek_encoding_unk(atom.GetSymbol(), ELEM_LIST)
+ onek_encoding_unk(atom.GetDegree(), [0,1,2,3,4,5])
+ onek_encoding_unk(atom.GetFormalCharge(), [-1,-2,1,2,0])
+ onek_encoding_unk(int(atom.GetChiralTag()), [0,1,2,3])
+ [atom.GetIsAromatic()])