mordred.AcidBase module

Acid Base descriptor.

References

• http://cdk.github.io/cdk/1.5/docs/api/org/openscience/cdk/qsar/descriptors/molecular/AcidicGroupCountDescriptor.html

• http://cdk.github.io/cdk/1.5/docs/api/org/openscience/cdk/qsar/descriptors/molecular/BasicGroupCountDescriptor.html

class mordred.AcidBase.AcidicGroupCount

Bases: mordred.AcidBase.SmartsCountBase

acidic group count descriptor.

since = StrictVersion ('1.0')

description()

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

Bases: mordred.AcidBase.SmartsCountBase

basic group count descriptor.

since = StrictVersion ('1.0')

description()

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