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[source]¶

Bases: ABCIndexBase

atom-bond connectivity index descriptor.

References

doi:10.2298/FIL1204733D

since = <Version('1.0.0')>¶

description()[source]¶

property config¶

explicit_hydrogens = False¶

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¶

rtype¶: alias of float

to_json()¶

Convert to json serializable dictionary.

Returns:: dictionary of descriptor
Return type:: dict

class mordred.ABCIndex.ABCGGIndex[source]¶

Bases: 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).

since = <Version('1.0.0')>¶

description()[source]¶

property config¶

explicit_hydrogens = False¶

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¶

rtype¶: alias of float

to_json()¶

Convert to json serializable dictionary.

Returns:: dictionary of descriptor
Return type:: dict