mordred.AcidBase module¶
Acid Base descriptor.
References
-
class
mordred.AcidBase.
AcidicGroupCount
[source]¶ Bases:
mordred.AcidBase.SmartsCountBase
acidic group count descriptor.
-
since
= StrictVersion ('1.0')¶
-
SMARTS
= ('[O;H1]-[C,S,P]=O', '[*;-;!$(*~[*;+])]', '[NH](S(=O)=O)C(F)(F)F', 'n1nnnc1')¶
-
config
¶
-
explicit_hydrogens
= True¶
-
classmethod
from_json
(obj)¶ Create Descriptor instance from json dict.
- Parameters
obj (dict) – descriptor dict
- Returns
descriptor
- Return type
-
get_3D_mol
()¶
-
get_parameter_dict
()¶
-
kekulize
= False¶
-
parameter_names
= ()¶
-
require_3D
= False¶
-
require_connected
= False¶
-
rtype
¶ alias of
builtins.int
-
-
class
mordred.AcidBase.
BasicGroupCount
[source]¶ Bases:
mordred.AcidBase.SmartsCountBase
basic group count descriptor.
-
since
= StrictVersion ('1.0')¶
-
SMARTS
= ('[NH2]-[CX4]', '[NH](-[CX4])-[CX4]', 'N(-[CX4])(-[CX4])-[CX4]', '[*;+;!$(*~[*;-])]', '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
-
get_3D_mol
()¶
-
get_parameter_dict
()¶
-
kekulize
= False¶
-
parameter_names
= ()¶
-
require_3D
= False¶
-
require_connected
= False¶
-
rtype
¶ alias of
builtins.int
-