FIX: use rdkit instead of ob in compute_charge_dictionary (f6189a43) · Commits · 钟慕尧 / deepchem

deepchem/feat/rdkit_grid_featurizer.py

+2 −2

Original line number	Diff line number	Diff line
		@@ -620,8 +620,8 @@ def convert_atom_pair_to_voxel(molecule_xyz_tuple, atom_index_pair, box_width,
		def compute_charge_dictionary(molecule):
		"""Computes partial charges for each atom."""
		charge_dictionary = {}
		for i, atom in enumerate(ob.OBMolAtomIter(molecule)):
		charge_dictionary[i] = atom.GetPartialCharge()
		for i, atom in enumerate(molecule.GetAtoms()):
		charge_dictionary[i] = get_formal_charge(atom)
		return charge_dictionary