mordred.InformationContent module

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

Bases: mordred.InformationContent.InformationContentBase

neighborhood information content descriptor.

Parameters:order (int) – order(number of edge) of subgraph
explicit_hydrogens = True
kekulize = True
require_3D = False
require_connected = False
rtype

alias of float

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

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
kekulize = True
require_3D = False
require_connected = False
rtype

alias of float

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

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
kekulize = True
require_3D = False
require_connected = False
rtype

alias of float

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

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
kekulize = True
require_3D = False
require_connected = False
rtype

alias of float

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

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
kekulize = True
require_3D = False
require_connected = False
rtype

alias of float

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

Bases: mordred.InformationContent.InformationContent

modified information content index descriptor.

Parameters:order (int) – order(number of edge) of subgraph
explicit_hydrogens = True
kekulize = True
require_3D = False
require_connected = False
rtype

alias of float

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

Bases: mordred.InformationContent.InformationContent

Z-modified information content index descriptor.

Parameters:order (int) – order(number of edge) of subgraph
explicit_hydrogens = True
kekulize = True
require_3D = False
require_connected = False
rtype

alias of float