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

• [ZAZ03]

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

parameters()[source]¶

rtype¶

alias of float

as_argument¶

argument representation of descriptor

coord¶

get 3D coordinate

explicit_hydrogens = True¶

fail(exception)¶

raise known exception and return missing value

kekulize = False¶

mol¶

get molecule

require_3D = False¶

require_connected = False¶

rethrow_na(exception)¶

treat any exceptions as known exception

rethrow_zerodiv()¶

treat zero div as known exception