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
description()[source]
explicit_hydrogens = True
from_json(obj)

Create Descriptor instance from json dict.

Parameters:obj (dict) – descriptor dict
Returns:descriptor
Return type:Descriptor
get_parameter_dict()
kekulize = False
parameter_names = ('version',)
require_3D = True
require_connected = False
rtype

alias of 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
description()[source]
explicit_hydrogens = True
from_json(obj)

Create Descriptor instance from json dict.

Parameters:obj (dict) – descriptor dict
Returns:descriptor
Return type:Descriptor
get_parameter_dict()
kekulize = False
parameter_names = ('version',)
require_3D = True
require_connected = False
rtype

alias of 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
description()[source]
explicit_hydrogens = True
from_json(obj)

Create Descriptor instance from json dict.

Parameters:obj (dict) – descriptor dict
Returns:descriptor
Return type:Descriptor
get_parameter_dict()
kekulize = False
parameter_names = ('version',)
require_3D = True
require_connected = False
rtype

alias of 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
description()[source]
explicit_hydrogens = True
from_json(obj)

Create Descriptor instance from json dict.

Parameters:obj (dict) – descriptor dict
Returns:descriptor
Return type:Descriptor
get_parameter_dict()
kekulize = False
parameter_names = ('version',)
require_3D = True
require_connected = False
rtype

alias of 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
description()[source]
explicit_hydrogens = True
from_json(obj)

Create Descriptor instance from json dict.

Parameters:obj (dict) – descriptor dict
Returns:descriptor
Return type:Descriptor
get_parameter_dict()
kekulize = False
parameter_names = ('version',)
require_3D = True
require_connected = False
rtype

alias of 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
description()[source]
explicit_hydrogens = True
from_json(obj)

Create Descriptor instance from json dict.

Parameters:obj (dict) – descriptor dict
Returns:descriptor
Return type:Descriptor
get_parameter_dict()
kekulize = False
parameter_names = ('version',)
require_3D = True
require_connected = False
rtype

alias of 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
description()[source]
explicit_hydrogens = True
from_json(obj)

Create Descriptor instance from json dict.

Parameters:obj (dict) – descriptor dict
Returns:descriptor
Return type:Descriptor
get_parameter_dict()
kekulize = False
parameter_names = ('version',)
require_3D = True
require_connected = False
rtype

alias of 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.

require_3D = False
description()[source]
explicit_hydrogens = True
from_json(obj)

Create Descriptor instance from json dict.

Parameters:obj (dict) – descriptor dict
Returns:descriptor
Return type:Descriptor
get_parameter_dict()
kekulize = False
parameter_names = ()
require_connected = False
rtype

alias of 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.

description()[source]
explicit_hydrogens = True
from_json(obj)

Create Descriptor instance from json dict.

Parameters:obj (dict) – descriptor dict
Returns:descriptor
Return type:Descriptor
get_parameter_dict()
kekulize = False
parameter_names = ()
require_3D = False
require_connected = False
rtype

alias of 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.

description()[source]
rtype

alias of float

explicit_hydrogens = True
from_json(obj)

Create Descriptor instance from json dict.

Parameters:obj (dict) – descriptor dict
Returns:descriptor
Return type:Descriptor
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.

description()[source]
explicit_hydrogens = True
from_json(obj)

Create Descriptor instance from json dict.

Parameters:obj (dict) – descriptor dict
Returns:descriptor
Return type:Descriptor
get_parameter_dict()
kekulize = False
parameter_names = ()
require_3D = True
require_connected = False
rtype

alias of 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.

description()[source]
explicit_hydrogens = True
from_json(obj)

Create Descriptor instance from json dict.

Parameters:obj (dict) – descriptor dict
Returns:descriptor
Return type:Descriptor
get_parameter_dict()
kekulize = False
parameter_names = ()
require_3D = True
require_connected = False
rtype

alias of 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.

description()[source]
explicit_hydrogens = True
from_json(obj)

Create Descriptor instance from json dict.

Parameters:obj (dict) – descriptor dict
Returns:descriptor
Return type:Descriptor
get_parameter_dict()
kekulize = False
parameter_names = ()
require_3D = True
require_connected = False
rtype

alias of 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.

description()[source]
explicit_hydrogens = True
from_json(obj)

Create Descriptor instance from json dict.

Parameters:obj (dict) – descriptor dict
Returns:descriptor
Return type:Descriptor
get_parameter_dict()
kekulize = False
parameter_names = ()
require_3D = True
require_connected = False
rtype

alias of 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]
explicit_hydrogens = True
from_json(obj)

Create Descriptor instance from json dict.

Parameters:obj (dict) – descriptor dict
Returns:descriptor
Return type:Descriptor
get_parameter_dict()
kekulize = False
parameter_names = ()
require_3D = True
require_connected = False
rtype

alias of float

to_json()

Convert to json serializable dictionary.

Returns:dictionary of descriptor
Return type:dict