def test_SmartsMolFilter(self):
smis = ['C1CCC1', 'C1CCC1C=O', 'CCCC', 'CCC=O', 'CC(=O)C', 'CCN', 'NCCN', 'NCC=O']
mols = [Chem.MolFromSmiles(x) for x in smis]
suppl = SupplyNode(contents=mols)
self.assertEqual(len(list(suppl)), 8)
smas = ['C=O', 'CN']
counts = [1, 2]
filt = SmartsMolFilter.SmartsFilter(patterns=smas, counts=counts)
filt.AddParent(suppl)
self.assertEqual(len(list(filt)), 5)
suppl.reset()
filt.SetNegate(True)
self.assertEqual(len(list(filt)), 3)
smas = ['C=O', 'CN']
filt = SmartsMolFilter.SmartsFilter(patterns=smas)
filt.AddParent(suppl)
self.assertEqual(len(list(filt)), 6)
self.assertRaises(ValueError, SmartsMolFilter.SmartsFilter, patterns=smas,
counts=['notEnough', ])
RDLogger.DisableLog('rdApp.error')
self.assertRaises(ValueError, SmartsMolFilter.SmartsFilter, patterns=['BadSmarts'])
RDLogger.EnableLog('rdApp.error')
def test_SmartsMolFilter(self):
smis = ['C1CCC1', 'C1CCC1C=O', 'CCCC', 'CCC=O', 'CC(=O)C', 'CCN', 'NCCN', 'NCC=O']
mols = [Chem.MolFromSmiles(x) for x in smis]
suppl = SupplyNode(contents=mols)
self.assertEqual(len(list(suppl)), 8)
smas = ['C=O', 'CN']
counts = [1, 2]
filt = SmartsMolFilter.SmartsFilter(patterns=smas, counts=counts)
filt.AddParent(suppl)
self.assertEqual(len(list(filt)), 5)
suppl.reset()
filt.SetNegate(True)
self.assertEqual(len(list(filt)), 3)
smas = ['C=O', 'CN']
filt = SmartsMolFilter.SmartsFilter(patterns=smas)
filt.AddParent(suppl)
self.assertEqual(len(list(filt)), 6)
self.assertRaises(ValueError, SmartsMolFilter.SmartsFilter, patterns=smas,
counts=['notEnough', ])
RDLogger.DisableLog('rdApp.error')
self.assertRaises(ValueError, SmartsMolFilter.SmartsFilter, patterns=['BadSmarts'])
RDLogger.EnableLog('rdApp.error')
def reset(self):
SupplyNode.reset(self)
self._supplier.reset()
def reset(self):
SupplyNode.reset(self)
self._supplier.reset()
