mordred.InformationContent module¶

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

Bases: mordred._information_content.InformationContentBase

neighborhood information content descriptor.

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

explicit_hydrogens = True¶

gasteiger_charges = False¶

kekulize = True¶

require_connected = False¶

rtype¶

alias of float

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

Bases: mordred._information_content.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¶

gasteiger_charges = False¶

kekulize = True¶

require_connected = False¶

rtype¶

alias of float

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

Bases: mordred._information_content.InformationContentBase

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¶

gasteiger_charges = False¶

kekulize = True¶

require_connected = False¶

rtype¶

alias of float

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

Bases: mordred._information_content.InformationContentBase

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¶

gasteiger_charges = False¶

kekulize = True¶

require_connected = False¶

rtype¶

alias of float

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

Bases: mordred._information_content.InformationContentBase

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¶

gasteiger_charges = False¶

kekulize = True¶

require_connected = False¶

rtype¶

alias of float

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

Bases: mordred._information_content.InformationContentBase

modified information content index descriptor.

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

explicit_hydrogens = True¶

gasteiger_charges = False¶

kekulize = True¶

require_connected = False¶

rtype¶

alias of float

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

Bases: mordred._information_content.InformationContentBase

Z-modified information content index descriptor.

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

explicit_hydrogens = True¶

gasteiger_charges = False¶

kekulize = True¶

require_connected = False¶

rtype¶

alias of float