mordred.AcidBase module

Acid Base descriptor.

References

class mordred.AcidBase.AcidicGroupCount[source]

Bases: mordred.AcidBase.SmartsCountBase

acidic group count descriptor.

since = StrictVersion ('1.0')
description()[source]
SMARTS = ('[O;H1]-[C,S,P]=O', '[*;-;!$(*~[*;+])]', '[NH](S(=O)=O)C(F)(F)F', 'n1nnnc1')
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 builtins.int

to_json()

Convert to json serializable dictionary.

Returns

dictionary of descriptor

Return type

dict

class mordred.AcidBase.BasicGroupCount[source]

Bases: mordred.AcidBase.SmartsCountBase

basic group count descriptor.

since = StrictVersion ('1.0')
description()[source]
SMARTS = ('[NH2]-[CX4]', '[NH](-[CX4])-[CX4]', 'N(-[CX4])(-[CX4])-[CX4]', '[*;+;!$(*~[*;-])]', 'N=C-N', 'N-C=N')
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 builtins.int

to_json()

Convert to json serializable dictionary.

Returns

dictionary of descriptor

Return type

dict