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

as_argument¶

argument representation of descriptor

coord¶

get 3D coordinate

explicit_hydrogens = True¶

fail(exception)¶

raise known exception and return missing value

kekulize = True¶

mol¶

get molecule

parameters()¶

require_3D = False¶

require_connected = False¶

rethrow_na(exception)¶

treat any exceptions as known exception

rethrow_zerodiv()¶

treat zero div as known exception

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

as_argument¶

argument representation of descriptor

coord¶

get 3D coordinate

explicit_hydrogens = True¶

fail(exception)¶

raise known exception and return missing value

kekulize = True¶

mol¶

get molecule

parameters()¶

require_3D = False¶

require_connected = False¶

rethrow_na(exception)¶

treat any exceptions as known exception

rethrow_zerodiv()¶

treat zero div as known exception

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

as_argument¶

argument representation of descriptor

coord¶

get 3D coordinate

explicit_hydrogens = True¶

fail(exception)¶

raise known exception and return missing value

kekulize = True¶

mol¶

get molecule

parameters()¶

require_3D = False¶

require_connected = False¶

rethrow_na(exception)¶

treat any exceptions as known exception

rethrow_zerodiv()¶

treat zero div as known exception

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

as_argument¶

argument representation of descriptor

coord¶

get 3D coordinate

explicit_hydrogens = True¶

fail(exception)¶

raise known exception and return missing value

kekulize = True¶

mol¶

get molecule

parameters()¶

require_3D = False¶

require_connected = False¶

rethrow_na(exception)¶

treat any exceptions as known exception

rethrow_zerodiv()¶

treat zero div as known exception

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

as_argument¶

argument representation of descriptor

coord¶

get 3D coordinate

explicit_hydrogens = True¶

fail(exception)¶

raise known exception and return missing value

kekulize = True¶

mol¶

get molecule

parameters()¶

require_3D = False¶

require_connected = False¶

rethrow_na(exception)¶

treat any exceptions as known exception

rethrow_zerodiv()¶

treat zero div as known exception

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

as_argument¶

argument representation of descriptor

coord¶

get 3D coordinate

explicit_hydrogens = True¶

fail(exception)¶

raise known exception and return missing value

kekulize = True¶

mol¶

get molecule

parameters()¶

require_3D = False¶

require_connected = False¶

rethrow_na(exception)¶

treat any exceptions as known exception

rethrow_zerodiv()¶

treat zero div as known exception

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

as_argument¶

argument representation of descriptor

coord¶

get 3D coordinate

explicit_hydrogens = True¶

fail(exception)¶

raise known exception and return missing value

kekulize = True¶

mol¶

get molecule

parameters()¶

require_3D = False¶

require_connected = False¶

rethrow_na(exception)¶

treat any exceptions as known exception

rethrow_zerodiv()¶

treat zero div as known exception

rtype¶

alias of float