add chirality to atom features, including CW(clock wise), CCW(counter clock wise) and unspecified. (ad4efd21) · Commits · 钟慕尧 / deepchem

deepchem/feat/graph_features.py

+3 −0

Original line number	Diff line number	Diff line
		@@ -166,6 +166,9 @@ def atom_features(atom, bool_id_feat=False, explicit_H=False):
		[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]) + \
		one_of_k_encoding_unk(atom.GetImplicitValence(), [0, 1, 2, 3, 4, 5, 6]) + \
		[atom.GetFormalCharge(), atom.GetNumRadicalElectrons()] + \
		one_of_k_encoding_unk(atom.GetChiralTag(),
		[Chem.ChiralType.CHI_TETRAHEDRAL_CW, Chem.ChiralType.CHI_TETRAHEDRAL_CCW,
		Chem.ChiralType.CHI_UNSPECIFIED]) + \
		one_of_k_encoding_unk(atom.GetHybridization(), [
		Chem.rdchem.HybridizationType.SP, Chem.rdchem.HybridizationType.SP2,
		Chem.rdchem.HybridizationType.SP3, Chem.rdchem.HybridizationType.