openforcefield.utils.structure.generateSMIRNOFFStructure¶

openforcefield.utils.structure.generateSMIRNOFFStructure(oemol)[source]¶

Given an OpenEye molecule (oechem.OEMol), create an OpenMM System and use to generate a ParmEd structure using the SMIRNOFF forcefield parameters.

Parameters:	oemol : openeye.oechem.OEMol OpenEye molecule
Returns:	molecule_structure : parmed.Structure The resulting Structure