mordred.CPSA module¶
charged partial surface area descriptor.
- References
-
class
mordred.CPSA.
PNSA
(version=1)[source]¶ Bases:
mordred.CPSA.VersionCPSABase
partial negative surface area descriptor.
\[{\rm PNSA}_1 = \sum_{a-} {\rm SA}_a^-\]where \(\sum_{a-}\) means sum over negative charged atoms, \({\rm SA}_a^-\) is atomic partial surface area.
-
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
= ('version',)¶
-
require_3D
= True¶
-
require_connected
= False¶
-
rtype
¶ alias of
builtins.float
-
to_json
()¶ Convert to json serializable dictionary.
- Returns
dictionary of descriptor
- Return type
-
versions
= [1, 2, 3, 4, 5]¶
-
-
class
mordred.CPSA.
PPSA
(version=1)[source]¶ Bases:
mordred.CPSA.PNSA
partial positive surface area descriptor.
-
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
= ('version',)¶
-
require_3D
= True¶
-
require_connected
= False¶
-
rtype
¶ alias of
builtins.float
-
to_json
()¶ Convert to json serializable dictionary.
- Returns
dictionary of descriptor
- Return type
-
versions
= [1, 2, 3, 4, 5]¶
-
-
class
mordred.CPSA.
DPSA
(version=1)[source]¶ Bases:
mordred.CPSA.VersionCPSABase
difference in charged partial surface area descriptor.
-
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
= ('version',)¶
-
require_3D
= True¶
-
require_connected
= False¶
-
rtype
¶ alias of
builtins.float
-
to_json
()¶ Convert to json serializable dictionary.
- Returns
dictionary of descriptor
- Return type
-
versions
= [1, 2, 3, 4, 5]¶
-
-
class
mordred.CPSA.
FNSA
(version=1)[source]¶ Bases:
mordred.CPSA.VersionCPSABase
fractional charged partial negative surface area descriptor.
-
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
= ('version',)¶
-
require_3D
= True¶
-
require_connected
= False¶
-
rtype
¶ alias of
builtins.float
-
to_json
()¶ Convert to json serializable dictionary.
- Returns
dictionary of descriptor
- Return type
-
versions
= [1, 2, 3, 4, 5]¶
-
-
class
mordred.CPSA.
FPSA
(version=1)[source]¶ Bases:
mordred.CPSA.FNSA
fractional charged partial positive surface area descriptor.
-
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
= ('version',)¶
-
require_3D
= True¶
-
require_connected
= False¶
-
rtype
¶ alias of
builtins.float
-
to_json
()¶ Convert to json serializable dictionary.
- Returns
dictionary of descriptor
- Return type
-
versions
= [1, 2, 3, 4, 5]¶
-
-
class
mordred.CPSA.
WNSA
(version=1)[source]¶ Bases:
mordred.CPSA.FNSA
surface weighted charged partial negative surface area descriptor.
-
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
= ('version',)¶
-
require_3D
= True¶
-
require_connected
= False¶
-
rtype
¶ alias of
builtins.float
-
to_json
()¶ Convert to json serializable dictionary.
- Returns
dictionary of descriptor
- Return type
-
versions
= [1, 2, 3, 4, 5]¶
-
-
class
mordred.CPSA.
WPSA
(version=1)[source]¶ Bases:
mordred.CPSA.FPSA
surface weighted charged partial positive surface area descriptor.
-
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
= ('version',)¶
-
require_3D
= True¶
-
require_connected
= False¶
-
rtype
¶ alias of
builtins.float
-
to_json
()¶ Convert to json serializable dictionary.
- Returns
dictionary of descriptor
- Return type
-
versions
= [1, 2, 3, 4, 5]¶
-
-
class
mordred.CPSA.
RNCG
[source]¶ Bases:
mordred.CPSA.CPSABase
relative negative charge descriptor.
-
since
= StrictVersion ('1.0')¶
-
require_3D
= False¶
-
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_connected
= False¶
-
rtype
¶ alias of
builtins.float
-
-
class
mordred.CPSA.
RPCG
[source]¶ Bases:
mordred.CPSA.RNCG
relative positive charge descriptor.
-
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
= ()¶
-
require_3D
= False¶
-
require_connected
= False¶
-
rtype
¶ alias of
builtins.float
-
-
class
mordred.CPSA.
RNCS
[source]¶ Bases:
mordred.CPSA.CPSABase
relative negative charge surface area descriptor.
-
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
= ()¶
-
require_3D
= True¶
-
require_connected
= False¶
-
-
class
mordred.CPSA.
RPCS
[source]¶ Bases:
mordred.CPSA.RNCS
relative positive charge surface area descriptor.
-
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
= ()¶
-
require_3D
= True¶
-
require_connected
= False¶
-
rtype
¶ alias of
builtins.float
-
-
class
mordred.CPSA.
TASA
[source]¶ Bases:
mordred.CPSA.CPSABase
total hydrophobic surface area descriptor.
-
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
= ()¶
-
require_3D
= True¶
-
require_connected
= False¶
-
rtype
¶ alias of
builtins.float
-
-
class
mordred.CPSA.
TPSA
[source]¶ Bases:
mordred.CPSA.TASA
total polar surface area descriptor.
-
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
= ()¶
-
require_3D
= True¶
-
require_connected
= False¶
-
rtype
¶ alias of
builtins.float
-
-
class
mordred.CPSA.
RASA
[source]¶ Bases:
mordred.CPSA.CPSABase
relative hydrophobic surface area descriptor.
-
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
= ()¶
-
require_3D
= True¶
-
require_connected
= False¶
-
rtype
¶ alias of
builtins.float
-
-
class
mordred.CPSA.
RPSA
[source]¶ Bases:
mordred.CPSA.RASA
relative polar surface area descriptor.
-
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
= ()¶
-
require_3D
= True¶
-
require_connected
= False¶
-
rtype
¶ alias of
builtins.float
-