mordred.AcidBase module¶

Acid Base descriptor.

References

class mordred.AcidBase.AcidicGroupCount[source]¶

Bases: SmartsCountBase

acidic group count descriptor.

since = <Version('1.0.0')>¶

description()[source]¶

SMARTS = ('[O;H1]-[C,S,P]=O', '[*;-;!$(*~[*;+])]', '[NH](S(=O)=O)C(F)(F)F', 'n1nnnc1')¶

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¶

rtype¶: alias of int

to_json()¶

Convert to json serializable dictionary.

Returns:: dictionary of descriptor
Return type:: dict

class mordred.AcidBase.BasicGroupCount[source]¶

Bases: SmartsCountBase

basic group count descriptor.

since = <Version('1.0.0')>¶

description()[source]¶

SMARTS = ('[NH2]-[CX4]', '[NH](-[CX4])-[CX4]', 'N(-[CX4])(-[CX4])-[CX4]', '[*;+;!$(*~[*;-])]', 'N=C-N', 'N-C=N')¶

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¶

rtype¶: alias of int

to_json()¶

Convert to json serializable dictionary.

Returns:: dictionary of descriptor
Return type:: dict