A bunch of functions in cmiles and fragmenter support a random/arbitrary subset of QCSchema JSON, QCSchema dict, SMILES, OEMol, and RDKit Mol.
It would be very helpful to standardize support for all of these through the openforcefield.topology.Molecule class, which is now stable enough to use as a standard exchange format.
A bunch of functions in
cmilesandfragmentersupport a random/arbitrary subset of QCSchema JSON, QCSchemadict, SMILES,OEMol, and RDKitMol.It would be very helpful to standardize support for all of these through the
openforcefield.topology.Moleculeclass, which is now stable enough to use as a standard exchange format.