mordred.InformationContent module¶
-
class
mordred.InformationContent.
InformationContent
(order=0)[source]¶ Bases:
mordred.InformationContent.InformationContentBase
neighborhood information content descriptor.
- Parameters
order (int) – order(number of edge) of subgraph
-
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
= True¶
-
parameter_names
= ('order',)¶
-
require_3D
= False¶
-
require_connected
= False¶
-
rtype
¶ alias of
builtins.float
-
class
mordred.InformationContent.
TotalIC
(order=0)[source]¶ Bases:
mordred.InformationContent.InformationContentBase
neighborhood total information content descriptor.
\[{\rm TIC}_m = A \cdot {\rm IC}_m\]- Parameters
order (int) – order(number of edge) of subgraph
-
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
= True¶
-
parameter_names
= ('order',)¶
-
require_3D
= False¶
-
require_connected
= False¶
-
rtype
¶ alias of
builtins.float
-
class
mordred.InformationContent.
StructuralIC
(order=0)[source]¶ Bases:
mordred.InformationContent.TotalIC
structural information content descriptor.
\[{\rm SIC}_m = \frac{{\rm IC}_m}{\log_2 A}\]- Parameters
order (int) – order(number of edge) of subgraph
-
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
= True¶
-
parameter_names
= ('order',)¶
-
require_3D
= False¶
-
require_connected
= False¶
-
rtype
¶ alias of
builtins.float
-
class
mordred.InformationContent.
BondingIC
(order=0)[source]¶ Bases:
mordred.InformationContent.TotalIC
bonding information content descriptor.
\[{\rm BIC}_m = \frac{{\rm IC}_m}{\log_2 \sum^B_{b=1} \pi^{*}_b}\]- Parameters
order (int) – order(number of edge) of subgraph
- Returns
NaN when \(\sum^B_{b=1} \pi^{*}_b <= 0\)
-
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
= True¶
-
parameter_names
= ('order',)¶
-
require_3D
= False¶
-
require_connected
= False¶
-
rtype
¶ alias of
builtins.float
-
class
mordred.InformationContent.
ComplementaryIC
(order=0)[source]¶ Bases:
mordred.InformationContent.TotalIC
complementary information content descriptor.
\[{\rm CIC}_m = \log_2 A - {\rm IC}_m\]- Parameters
order (int) – order(number of edge) of subgraph
-
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
= True¶
-
parameter_names
= ('order',)¶
-
require_3D
= False¶
-
require_connected
= False¶
-
rtype
¶ alias of
builtins.float
-
class
mordred.InformationContent.
ModifiedIC
(order=0)[source]¶ Bases:
mordred.InformationContent.InformationContent
modified information content index descriptor.
- Parameters
order (int) – order(number of edge) of subgraph
-
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
= True¶
-
parameter_names
= ('order',)¶
-
require_3D
= False¶
-
require_connected
= False¶
-
rtype
¶ alias of
builtins.float
-
class
mordred.InformationContent.
ZModifiedIC
(order=0)[source]¶ Bases:
mordred.InformationContent.InformationContent
Z-modified information content index descriptor.
- Parameters
order (int) – order(number of edge) of subgraph
-
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
= True¶
-
parameter_names
= ('order',)¶
-
require_3D
= False¶
-
require_connected
= False¶
-
rtype
¶ alias of
builtins.float