Loading deepchem/utils/rdkit_util.py +2 −4 Original line number Diff line number Diff line Loading @@ -90,11 +90,9 @@ def load_molecule(molecule_file, add_hydrogens=True, calc_charges=True): if my_mol is None: raise ValueError("Unable to read non None Molecule Object") if calc_charges: my_mol = add_hydrogens_to_mol(my_mol) compute_charges(my_mol) elif add_hydrogens: if add_hydrogens: my_mol = add_hydrogens_to_mol(my_mol) if calc_charges: compute_charges(my_mol) xyz = get_xyz_from_mol(my_mol) Loading Loading
deepchem/utils/rdkit_util.py +2 −4 Original line number Diff line number Diff line Loading @@ -90,11 +90,9 @@ def load_molecule(molecule_file, add_hydrogens=True, calc_charges=True): if my_mol is None: raise ValueError("Unable to read non None Molecule Object") if calc_charges: my_mol = add_hydrogens_to_mol(my_mol) compute_charges(my_mol) elif add_hydrogens: if add_hydrogens: my_mol = add_hydrogens_to_mol(my_mol) if calc_charges: compute_charges(my_mol) xyz = get_xyz_from_mol(my_mol) Loading
