mordred.VdwVolumeABC module

class mordred.VdwVolumeABC.VdwVolumeABC

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 = (‘H’, ‘C’, ‘N’, ‘O’, ‘F’, ‘Cl’, ‘Br’, ‘P’, ‘S’, ‘As’, ‘B’, ‘Si’, ‘Se’)

rtype

alias of float

explicit_hydrogens = True

from_json(obj)

Create Descriptor instance from json dict.

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

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