mordred.KappaShapeIndex module¶

class mordred.KappaShapeIndex.KappaShapeIndex1[source]¶

Bases: mordred.KappaShapeIndex.KappaShapeIndexBase

Kappa shape index 1 descriptor.

Returns:	NaN when \(N_{\rm Chi-path} = 0\)

as_argument¶

argument representation of descriptor

coord¶

get 3D coordinate

explicit_hydrogens = False¶

fail(exception)¶

raise known exception and return missing value

kekulize = False¶

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.KappaShapeIndex.KappaShapeIndex2[source]¶

Bases: mordred.KappaShapeIndex.KappaShapeIndexBase

Kappa shape index 2 descriptor.

Returns:	NaN when \(N_{\rm Chi-path} = 0\)

as_argument¶

argument representation of descriptor

coord¶

get 3D coordinate

explicit_hydrogens = False¶

fail(exception)¶

raise known exception and return missing value

kekulize = False¶

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.KappaShapeIndex.KappaShapeIndex3[source]¶

Bases: mordred.KappaShapeIndex.KappaShapeIndexBase

Kappa shape index 3 descriptor.

Returns:	NaN when \(N_{\rm Chi-path} = 0\)

as_argument¶

argument representation of descriptor

coord¶

get 3D coordinate

explicit_hydrogens = False¶

fail(exception)¶

raise known exception and return missing value

kekulize = False¶

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