mordred.InformationContent module

class mordred.InformationContent.InformationContent(order=0)[source]

Bases: InformationContentBase

neighborhood information content descriptor.

Parameters:

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

since = <Version('1.0.0')>
description()[source]
property 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 float

to_json()

Convert to json serializable dictionary.

Returns:

dictionary of descriptor

Return type:

dict

class mordred.InformationContent.TotalIC(order=0)[source]

Bases: InformationContentBase

neighborhood total information content descriptor.

\[{\rm TIC}_m = A \cdot {\rm IC}_m\]
Parameters:

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

since = <Version('1.0.0')>
description()[source]
property 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 float

to_json()

Convert to json serializable dictionary.

Returns:

dictionary of descriptor

Return type:

dict

class mordred.InformationContent.StructuralIC(order=0)[source]

Bases: 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 = <Version('1.0.0')>
description()[source]
property 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 float

to_json()

Convert to json serializable dictionary.

Returns:

dictionary of descriptor

Return type:

dict

class mordred.InformationContent.BondingIC(order=0)[source]

Bases: 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 = <Version('1.0.0')>
description()[source]
property 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 float

to_json()

Convert to json serializable dictionary.

Returns:

dictionary of descriptor

Return type:

dict

class mordred.InformationContent.ComplementaryIC(order=0)[source]

Bases: TotalIC

complementary information content descriptor.

\[{\rm CIC}_m = \log_2 A - {\rm IC}_m\]
Parameters:

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

since = <Version('1.0.0')>
description()[source]
property 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 float

to_json()

Convert to json serializable dictionary.

Returns:

dictionary of descriptor

Return type:

dict

class mordred.InformationContent.ModifiedIC(order=0)[source]

Bases: InformationContent

modified information content index descriptor.

Parameters:

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

since = <Version('1.0.0')>
description()[source]
property 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 float

to_json()

Convert to json serializable dictionary.

Returns:

dictionary of descriptor

Return type:

dict

class mordred.InformationContent.ZModifiedIC(order=0)[source]

Bases: InformationContent

Z-modified information content index descriptor.

Parameters:

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

since = <Version('1.0.0')>
description()[source]
property 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 float

to_json()

Convert to json serializable dictionary.

Returns:

dictionary of descriptor

Return type:

dict