Python Conformer.rmg_molecule示例

示例#1

文件： reaction.py 项目： nateharms/AutoTST

 def get_angles(self):
     test_conf = Conformer()
     test_conf.rmg_molecule = self.rmg_molecule
     try:
         test_conf._rdkit_molecule = self._pseudo_geometry
     except:
         self.get_rdkit_mol()
         test_conf._rdkit_molecule = self._pseudo_geometry
     test_conf._ase_molecule = self.ase_molecule
     return test_conf.get_angles()

示例#2

文件： reaction.py 项目： GalaxyFollower/AutoTST

 def get_torsions(self):
     test_conf = Conformer()
     test_conf.rmg_molecule = self.rmg_molecule
     test_conf.rdkit_molecule = self._pseudo_geometry
     test_conf.ase_molecule = self.ase_molecule
     return test_conf.get_torsions()