quemb.molbe.chemfrag.ChemGenArgs

class quemb.molbe.chemfrag.ChemGenArgs(*, treat_H_different=True, bonds_atoms=None, vdW_radius=None, swallow_replace=False, wrong_iao_indexing=False)

Additional arguments for ChemGen fragmentation.

These are passed on to quemb.molbe.chemfrag.PurelyStructureFragmented.from_mole() and documented there.

Attributes

treat_H_different: Final[bool]

bonds_atoms: Mapping[int, set[int]] | None

vdW_radius: int | float | floating | Callable[[int | float | floating], int | float | floating] | Mapping[str, int | float | floating] | None

swallow_replace: bool

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.

Methods

__init__(*[, treat_H_different, ...])

Method generated by attrs for class ChemGenArgs.