from rmgpy.molecule.molecule import Molecule from rmgpy.rmg.model import Species from rmgpy.rmg.model import CoreEdgeReactionModel from rmgpy.rmg.main import RMG from rmgpy import settings from rmgpy.data.rmg import RMGDatabase rmg = RMG() rmg.database = RMGDatabase() path = os.path.join(settings['database.directory']) rmg.database.loadThermo(os.path.join(path,'thermo')) mol = Molecule().fromSMILES('C1=CC=CC=C1') tdt = rmg.database.thermo.estimateThermoViaGroupAdditivity(mol) print tdt.comment print mol.isAromatic() spc = Species().fromSMILES('C1=CC=CC=C1') tdt = rmg.database.thermo.getThermoDataFromGroups(spc) print tdt.comment print '\n' rmg.reactionModel = CoreEdgeReactionModel() spc, isNew = rmg.reactionModel.makeNewSpecies(mol) rmg.reactionModel.addSpeciesToEdge(spc) rmg.initialSpecies = [] rmg.initialSpecies.append(spc) for species in rmg.initialSpecies: #species.generateThermoData(rmg.database, quantumMechanics=rmg.reactionModel.quantumMechanics) #print species.thermo.comment tdt = rmg.database.thermo.getThermoDataFromGroups(spc) print tdt.comment