Loading deepchem/feat/rdkit_grid_featurizer.py +6 −1 Original line number Diff line number Diff line Loading @@ -622,7 +622,12 @@ 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.""" """Create a dictionary with partial charges for each atom in the molecule. This function assumes that the charges for the molecule are already computed (it can be done with rdkit_util.compute_charges(molecule)) """ charge_dictionary = {} for i, atom in enumerate(molecule.GetAtoms()): charge_dictionary[i] = get_formal_charge(atom) Loading Loading
deepchem/feat/rdkit_grid_featurizer.py +6 −1 Original line number Diff line number Diff line Loading @@ -622,7 +622,12 @@ 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.""" """Create a dictionary with partial charges for each atom in the molecule. This function assumes that the charges for the molecule are already computed (it can be done with rdkit_util.compute_charges(molecule)) """ charge_dictionary = {} for i, atom in enumerate(molecule.GetAtoms()): charge_dictionary[i] = get_formal_charge(atom) Loading
