def test_drugs():
import openeye.oechem
database_filename = utils.get_data_filename("chemicals/drugs/Zdd.mol2.gz")
ifs = openeye.oechem.oemolistream(database_filename)
for molecule in ifs.GetOEMols():
with utils.enter_temp_directory():
molecule_name, tripos_mol2_filename = utils.molecule_to_mol2(molecule)
yield utils.tag_description(lambda : utils.test_molecule(molecule_name, tripos_mol2_filename), "Testing drugs %s" % molecule_name)
def test_common_molecules():
import openeye.oechem
for molecule_name in molecules:
molecule = openmoltools.openeye.iupac_to_oemol(molecule_name)
molecule = openmoltools.openeye.get_charges(molecule)
with utils.enter_temp_directory():
tripos_mol2_filename = 'molecule.mol2'
molecule_name, tripos_mol2_filename = utils.molecule_to_mol2(molecule, tripos_mol2_filename=tripos_mol2_filename)
yield utils.tag_description(lambda : utils.test_molecule('molecule', tripos_mol2_filename), "Testing molecule %s" % molecule_name)
def test_drugs():
import openeye.oechem
database_filename = utils.get_data_filename("chemicals/drugs/Zdd.mol2.gz")
ifs = openeye.oechem.oemolistream(database_filename)
for molecule in ifs.GetOEMols():
with utils.enter_temp_directory():
molecule_name, tripos_mol2_filename = utils.molecule_to_mol2(
molecule)
yield utils.tag_description(
lambda: utils.test_molecule(molecule_name, tripos_mol2_filename
),
"Testing drugs %s" % molecule_name)
def test_link_in_utils():
m0 = openmoltools.openeye.iupac_to_oemol("benzene")
m1 = openmoltools.openeye.get_charges(m0)
with utils.enter_temp_directory():
# This function was moved from utils to openeye, so check that the old link still works.
utils.molecule_to_mol2(m1, "out.mol2")
def test_link_in_utils():
m0 = openmoltools.openeye.iupac_to_oemol("benzene")
m1 = openmoltools.openeye.get_charges(m0)
with utils.enter_temp_directory():
# This function was moved from utils to openeye, so check that the old link still works.
utils.molecule_to_mol2(m1, "out.mol2")