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

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 = True

parameter_names = (‘order’,)

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.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

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 = True

parameter_names = (‘order’,)

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.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

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 = True

parameter_names = (‘order’,)

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.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 \(\sum^B_{b=1} \pi^{*}_b <= 0\)

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 = True

parameter_names = (‘order’,)

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.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

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 = True

parameter_names = (‘order’,)

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.InformationContent.ModifiedIC(order=0)

Bases: mordred.InformationContent.InformationContent

modified information content index descriptor.

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

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 = True

parameter_names = (‘order’,)

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.InformationContent.ZModifiedIC(order=0)

Bases: mordred.InformationContent.InformationContent

Z-modified information content index descriptor.

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

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 = True

parameter_names = (‘order’,)

require_3D = False

require_connected = False

rtype

alias of float

to_json()

Convert to json serializable dictionary.

Returns:dictionary of descriptor Return type:dict