quemb.molbe.autofrag.ChemGenArgs

class quemb.molbe.autofrag.ChemGenArgs(*, treat_H_different=True, bonds_atoms=None, vdW_radius=None)

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: Real | Callable[[Real], Real] | Mapping[str, Real] | None

Methods

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

Method generated by attrs for class ChemGenArgs.