mordred.VdwVolumeABC module¶

class mordred.VdwVolumeABC.VdwVolumeABC[source]¶

Bases: mordred._base.Descriptor

van der waals volume(ABC) descriptor.

Returns:	NaN when any atoms are non-compat_atoms

References

[ZAZ03]

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

explicit_hydrogens = True¶

gasteiger_charges = False¶

kekulize = False¶

require_connected = False¶

rtype¶: alias of float