def force_partial_charge_computation(mol):
"""Force computation of partial charges for molecule.
Parameters
----------
mol: Rdkit Mol
Molecule on which we compute partial charges.
"""
rdkit_util.compute_charges(mol)
def force_partial_charge_computation(mol):
"""Force computation of partial charges for molecule.
Parameters
----------
mol: Rdkit Mol
Molecule on which we compute partial charges.
"""
rdkit_util.compute_charges(mol)
def test_compute_charges(self):
current_dir = os.path.dirname(os.path.realpath(__file__))
ligand_file = os.path.join(current_dir, "../../dock/tests/1jld_ligand.sdf")
xyz, mol = rdkit_util.load_molecule(
ligand_file, calc_charges=False, add_hydrogens=True)
rdkit_util.compute_charges(mol)
has_a_charge = False
for atom_idx in range(mol.GetNumAtoms()):
atom = mol.GetAtoms()[atom_idx]
value = atom.GetProp(str("_GasteigerCharge"))
if value != 0:
has_a_charge = True
assert_true(has_a_charge)
def test_compute_charges(self):
current_dir = os.path.dirname(os.path.realpath(__file__))
ligand_file = os.path.join(current_dir,
"../../dock/tests/1jld_ligand.sdf")
xyz, mol = rdkit_util.load_molecule(ligand_file,
calc_charges=False,
add_hydrogens=True)
rdkit_util.compute_charges(mol)
has_a_charge = False
for atom_idx in range(mol.GetNumAtoms()):
atom = mol.GetAtoms()[atom_idx]
value = atom.GetProp(str("_GasteigerCharge"))
if value != 0:
has_a_charge = True
assert has_a_charge