mordred.Constitutional module¶
-
class
mordred.Constitutional.
ConstitutionalSum
(prop='v')[source]¶ Bases:
mordred._base.descriptor.Descriptor
sum of constitutional descriptor.
\[S_p = \sum^A_{i=1} \frac{p_i}{p_{\rm C}}\]where \(p_i\) is atomic property of i-th atom, \(p_{\rm C}\) is atomic property of carbon
- Parameters
prop (
str
orfunction
) – atomic properties
-
since
= StrictVersion ('1.0')¶
-
rtype
¶ alias of
builtins.float
-
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
= ('prop',)¶
-
require_3D
= False¶
-
require_connected
= False¶
-
class
mordred.Constitutional.
ConstitutionalMean
(prop='v')[source]¶ Bases:
mordred.Constitutional.ConstitutionalSum
mean of constitutional descriptor.
\[M_p = \frac{S_p}{A}\]- Parameters
prop (
str
orfunction
) – atomic properties- Return type
-
since
= StrictVersion ('1.0')¶
-
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
= ('prop',)¶
-
require_3D
= False¶
-
require_connected
= False¶
-
rtype
¶ alias of
builtins.float