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
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