def test_generateConformers(self):
sm = SmallMol(self.benzamidine_mol2)
current_conformer = sm.numFrames
sm.generateConformers(num_confs=10, append=False)
n_conformers = sm.numFrames
self.assertGreater(n_conformers, current_conformer, 'The generation of conforemr should provide at least the '
'same amount of conformer')
def test_writeGenerateAndWriteConformers(self):
sm = SmallMol(self.benzamidine_mol2)
sm.generateConformers(num_confs=10, append=False)
tmpfname = os.path.join(NamedTemporaryFile().name, 'benzamidine.sdf')
tmpdir = os.path.dirname(tmpfname)
sm.write(tmpfname, merge=False)
direxists = os.path.isdir(tmpdir)
n_files = len(glob(os.path.join(tmpdir, '*.sdf')))
self.assertTrue(direxists, 'The directory where to store the conformations where not created')
self.assertGreater(n_files, 1, 'None conformations were written. At least one should be present')
def test_removeGenerateConformer(self):
molsmile = SMILE_SMI
sm = SmallMol(molsmile)
sm.generateConformers(num_confs=10, append=False)
n_confs = sm.numFrames
sm.dropFrames([0])
n_confs_del = sm.numFrames
sm.dropFrames()
n_confs_zero = sm.numFrames
self.assertEqual(n_confs_del, n_confs - 1, "The number of conformations after the deletion was not reduced of "
"exactly one unit")
self.assertEqual(n_confs_zero, 0, "The number of conformations after the deletion was not reduced to 0")