mordred.VdwVolumeABC module¶

class mordred.VdwVolumeABC.VdwVolumeABC[source]¶

Bases: Descriptor

van der waals volume(ABC) descriptor.

Returns:: NaN when any atoms are non-compat_atoms

References

doi:10.1021/jo034808o

since = <Version('1.0.0')>¶

description()[source]¶

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

rtype¶: alias of float

property config¶

explicit_hydrogens = True¶

classmethod from_json(obj)¶

Create Descriptor instance from json dict.

Parameters:: obj (dict) – descriptor dict
Returns:: descriptor
Return type:: Descriptor

get_3D_mol()¶

get_parameter_dict()¶

kekulize = False¶

parameter_names = ()¶

require_3D = False¶

require_connected = False¶

to_json()¶

Convert to json serializable dictionary.

Returns:: dictionary of descriptor
Return type:: dict