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 (
TypeVar(_T_chemsystem,Mole,Cell)) – Molecule or Cell 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.
swallow_replace – If a fragment would be swallowed, it is instead replaced by the largest fragment that contains the smaller fragment. The definition of the origin is taken from the smaller fragment. This means, there will be no centers other than origins.
- Return type: