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.

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