mordred.VdwVolumeABC module¶

class mordred.VdwVolumeABC.VdwVolumeABC[source]¶

Bases: mordred._base.descriptor.Descriptor

van der waals volume(ABC) descriptor.

Returns:	NaN when any atoms are non-compat_atoms

References

doi:10.1021/jo034808o

compat_atoms = ('Se', 'Si', 'F', 'Br', 'As', 'B', 'C', 'H', 'P', 'Cl', 'O', 'N', 'S')¶

rtype¶: alias of float

explicit_hydrogens = True¶

kekulize = False¶

require_3D = False¶

require_connected = False¶