mordred.InformationContent module

class mordred.InformationContent.InformationContent(order=0)

Bases: mordred.InformationContent.InformationContentBase

neighborhood information content descriptor.

Parameters

order (int) – order(number of edge) of subgraph

since = StrictVersion ('1.0')

description()

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 = True

parameter_names = ('order',)

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.InformationContent.TotalIC(order=0)

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')

description()

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 = True

parameter_names = ('order',)

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.InformationContent.StructuralIC(order=0)

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')

description()

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 = True

parameter_names = ('order',)

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.InformationContent.BondingIC(order=0)

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')

description()

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 = True

parameter_names = ('order',)

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.InformationContent.ComplementaryIC(order=0)

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')

description()

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 = True

parameter_names = ('order',)

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.InformationContent.ModifiedIC(order=0)

Bases: mordred.InformationContent.InformationContent

modified information content index descriptor.

Parameters

order (int) – order(number of edge) of subgraph

since = StrictVersion ('1.0')

description()

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 = True

parameter_names = ('order',)

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.InformationContent.ZModifiedIC(order=0)

Bases: mordred.InformationContent.InformationContent

Z-modified information content index descriptor.

Parameters

order (int) – order(number of edge) of subgraph

since = StrictVersion ('1.0')

description()

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 = True

parameter_names = ('order',)

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