def testGetRingGroupsFromComments(self): """ Test that getRingGroupsFromComments method works for fused polycyclics. """ from rmgpy.thermo.thermoengine import generateThermoData # set-up RMG object rmg = RMG() # load kinetic database and forbidden structures rmg.database = RMGDatabase() path = os.path.join(settings['database.directory']) # forbidden structure loading rmg.database.loadThermo(os.path.join(path, 'thermo')) smi = 'C12C(C3CCC2C3)C4CCC1C4'#two norbornane rings fused together spc = Species().fromSMILES(smi) spc.thermo = generateThermoData(spc) thermodb = rmg.database.thermo thermodb.getRingGroupsFromComments(spc.thermo) import rmgpy.data.rmg rmgpy.data.rmg.database = None
def testGetRingGroupsFromComments(self): """ Test that getRingGroupsFromComments method works for fused polycyclics. """ from rmgpy.thermo.thermoengine import generateThermoData # set-up RMG object rmg = RMG() # load kinetic database and forbidden structures rmg.database = RMGDatabase() path = os.path.join(settings['database.directory']) # forbidden structure loading rmg.database.loadThermo(os.path.join(path, 'thermo')) smi = 'C12C(C3CCC2C3)C4CCC1C4' #two norbornane rings fused together spc = Species().fromSMILES(smi) spc.thermo = generateThermoData(spc) thermodb = rmg.database.thermo thermodb.getRingGroupsFromComments(spc.thermo) import rmgpy.data.rmg rmgpy.data.rmg.database = None
def testGetRingGroupsFromComments(self): """ Test that getRingGroupsFromComments method works for fused polycyclics. """ from rmgpy.thermo.thermoengine import generateThermoData smi = 'C12C(C3CCC2C3)C4CCC1C4'#two norbornane rings fused together spc = Species().fromSMILES(smi) spc.thermo = generateThermoData(spc) self.database.getRingGroupsFromComments(spc.thermo)
def testGetRingGroupsFromComments(self): """ Test that getRingGroupsFromComments method works for fused polycyclics. """ from rmgpy.thermo.thermoengine import generateThermoData smi = 'C12C(C3CCC2C3)C4CCC1C4' #two norbornane rings fused together spc = Species().fromSMILES(smi) spc.thermo = generateThermoData(spc) self.database.getRingGroupsFromComments(spc.thermo)