mordred.ABCIndex module

ABC Index descriptor.

References

• http://match.pmf.kg.ac.rs/electronic_versions/Match75/n1/match75n1_233-242.pdf

class mordred.ABCIndex.ABCIndex

Bases: mordred.ABCIndex.ABCIndexBase

atom-bond connectivity index descriptor.

References

• doi:10.2298/FIL1204733D

description()

explicit_hydrogens = False

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

rtype

alias of float

to_json()

Convert to json serializable dictionary.

Returns:dictionary of descriptor Return type:dict

class mordred.ABCIndex.ABCGGIndex

Bases: mordred.ABCIndex.ABCIndexBase

Graovac-Ghorbani atom-bond connectivity index descriptor.

References

• Furtula, B. Atom-bond connectivity index versus Graovac-Ghorbani analog. MATCH Commun. Math. Comput. Chem 75, 233-242 (2016).

description()

explicit_hydrogens = False

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

rtype

alias of float

to_json()

Convert to json serializable dictionary.

Returns:dictionary of descriptor Return type:dict