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)
