quemb.molbe.chemfrag.chemgen¶
- quemb.molbe.chemfrag.chemgen(mol, n_BE, args, frozen_core, iao_valence_basis)¶
Fragment a molecule based on chemical connectivity.
- Parameters:
mol (
Mole) – Molecule to be fragmented.n_BE (
int) – BE fragmentation level.args (
ChemGenArgs|None) – Additional arguments for ChemGen fragmentation. These are passed on toquemb.molbe.chemfrag.PurelyStructureFragmented.from_mole()and documented there.frozen_core (
bool) – Do we perform a frozen core calculation?iao_valuence_basis – The minimal basis used for the IAO definition.
- Return type: