mordred.TopologicalIndex module¶

class mordred.TopologicalIndex.Diameter[source]¶

Bases: mordred._topological_index.TopologicalIndexBase

diameter descriptor.

explicit_hydrogens = False¶

gasteiger_charges = False¶

kekulize = False¶

require_connected = False¶

rtype¶

alias of int

class mordred.TopologicalIndex.Radius[source]¶

Bases: mordred._topological_index.TopologicalIndexBase

radius descriptor.

explicit_hydrogens = False¶

gasteiger_charges = False¶

kekulize = False¶

require_connected = False¶

rtype¶

alias of int

class mordred.TopologicalIndex.TopologicalShapeIndex[source]¶

Bases: mordred._topological_index.TopologicalIndexBase

topological shape index descriptor.

\[I_{\rm topo} = \frac{D - R}{R}\]

where \(R\) is graph radius, \(D\) is graph diameter.

Returns:	NaN when \(R = 0\)

explicit_hydrogens = False¶

gasteiger_charges = False¶

kekulize = False¶

require_connected = False¶

rtype¶

alias of float

class mordred.TopologicalIndex.PetitjeanIndex[source]¶

Bases: mordred._topological_index.TopologicalIndexBase

Petitjean index descriptor.

\[I_{\rm Petitjean} = \frac{D - R}{D}\]

where \(R\) is graph radius, \(D\) is graph diameter.

Returns:	NaN when \(D = 0\)

explicit_hydrogens = False¶

gasteiger_charges = False¶

kekulize = False¶

require_connected = False¶

rtype¶

alias of float