mordred.CPSA module¶

charged partial surface area descriptor.

References

doi:10.1021/ac00220a013

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.

Parameters: version (int) – one of versions

since = StrictVersion ('1.0')¶

description()[source]¶

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 = ('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: dict

versions = [1, 2, 3, 4, 5]¶

class mordred.CPSA.PPSA(version=1)[source]¶

Bases: mordred.CPSA.PNSA

partial positive surface area descriptor.

Parameters: version (int) – one of versions

since = StrictVersion ('1.0')¶

description()[source]¶

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 = ('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: dict

versions = [1, 2, 3, 4, 5]¶

class mordred.CPSA.DPSA(version=1)[source]¶

Bases: mordred.CPSA.VersionCPSABase

difference in charged partial surface area descriptor.

Parameters: version (int) – one of versions

since = StrictVersion ('1.0')¶

description()[source]¶

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 = ('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: dict

versions = [1, 2, 3, 4, 5]¶

class mordred.CPSA.FNSA(version=1)[source]¶

Bases: mordred.CPSA.VersionCPSABase

fractional charged partial negative surface area descriptor.

Parameters: version (int) – one of versions

since = StrictVersion ('1.0')¶

description()[source]¶

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 = ('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: dict

versions = [1, 2, 3, 4, 5]¶

class mordred.CPSA.FPSA(version=1)[source]¶

Bases: mordred.CPSA.FNSA

fractional charged partial positive surface area descriptor.

Parameters: version (int) – one of versions

since = StrictVersion ('1.0')¶

description()[source]¶

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 = ('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: dict

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.

Parameters: version (int) – one of versions

since = StrictVersion ('1.0')¶

description()[source]¶

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 = ('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: dict

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.

Parameters: version (int) – one of versions

since = StrictVersion ('1.0')¶

description()[source]¶

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 = ('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: dict

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¶

description()[source]¶

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_connected = False¶

rtype¶: alias of builtins.float

to_json()¶

Convert to json serializable dictionary.

Returns: dictionary of descriptor
Return type: dict

class mordred.CPSA.RPCG[source]¶

Bases: mordred.CPSA.RNCG

relative positive charge descriptor.

since = StrictVersion ('1.0')¶

description()[source]¶

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.float

to_json()¶

Convert to json serializable dictionary.

Returns: dictionary of descriptor
Return type: dict

class mordred.CPSA.RNCS[source]¶

Bases: mordred.CPSA.CPSABase

relative negative charge surface area descriptor.

since = StrictVersion ('1.0')¶

description()[source]¶

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: Descriptor

get_3D_mol()¶

get_parameter_dict()¶

kekulize = False¶

parameter_names = ()¶

require_3D = True¶

require_connected = False¶

to_json()¶

Convert to json serializable dictionary.

Returns: dictionary of descriptor
Return type: dict

class mordred.CPSA.RPCS[source]¶

Bases: mordred.CPSA.RNCS

relative positive charge surface area descriptor.

since = StrictVersion ('1.0')¶

description()[source]¶

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 = True¶

require_connected = False¶

rtype¶: alias of builtins.float

to_json()¶

Convert to json serializable dictionary.

Returns: dictionary of descriptor
Return type: dict

class mordred.CPSA.TASA[source]¶

Bases: mordred.CPSA.CPSABase

total hydrophobic surface area descriptor.

since = StrictVersion ('1.0')¶

description()[source]¶

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 = True¶

require_connected = False¶

rtype¶: alias of builtins.float

to_json()¶

Convert to json serializable dictionary.

Returns: dictionary of descriptor
Return type: dict

class mordred.CPSA.TPSA[source]¶

Bases: mordred.CPSA.TASA

total polar surface area descriptor.

since = StrictVersion ('1.0')¶

description()[source]¶

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 = True¶

require_connected = False¶

rtype¶: alias of builtins.float

to_json()¶

Convert to json serializable dictionary.

Returns: dictionary of descriptor
Return type: dict

class mordred.CPSA.RASA[source]¶

Bases: mordred.CPSA.CPSABase

relative hydrophobic surface area descriptor.

since = StrictVersion ('1.0')¶

description()[source]¶

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 = True¶

require_connected = False¶

rtype¶: alias of builtins.float

to_json()¶

Convert to json serializable dictionary.

Returns: dictionary of descriptor
Return type: dict

class mordred.CPSA.RPSA[source]¶

Bases: mordred.CPSA.RASA

relative polar surface area descriptor.

description()[source]¶

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: Descriptor

get_3D_mol()¶

get_parameter_dict()¶

kekulize = False¶

parameter_names = ()¶

require_3D = True¶

require_connected = False¶

rtype¶: alias of builtins.float

to_json()¶

Convert to json serializable dictionary.

Returns: dictionary of descriptor
Return type: dict

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