Python SmallMol.isChiral示例

示例#1

文件： test_smallmol.py 项目： sailfish009/moleculekit

 def test_isChiral(self):
     smi = CHIRAL_SMI
     sm = SmallMol(smi)
     ischiral, details = sm.isChiral(returnDetails=True)
     self.assertListEqual(
         details, CHIRAL_DETAILS, 'chiral atom does not match.'
         'Expected: {}; Now: {}'.format(CHIRAL_DETAILS, details))

示例#2

 def test_isChiral(self):
     smi = CHIRAL_SMI
     sm = SmallMol(smi)
     ischiral, details = sm.isChiral(returnDetails=True)
     self.assertListEqual(
         details,
         CHIRAL_DETAILS,
         f"chiral atom does not match.Expected: {CHIRAL_DETAILS}; Now: {details}",
     )