mordred.TopologicalIndex module

class mordred.TopologicalIndex.Diameter

Bases: mordred.TopologicalIndex.TopologicalIndexBase

diameter descriptor.

explicit_hydrogens = False

kekulize = False

require_3D = False

require_connected = False

rtype

alias of int

class mordred.TopologicalIndex.Radius

Bases: mordred.TopologicalIndex.TopologicalIndexBase

radius descriptor.

explicit_hydrogens = False

kekulize = False

require_3D = False

require_connected = False

rtype

alias of int

class mordred.TopologicalIndex.TopologicalShapeIndex

Bases: mordred.TopologicalIndex.TopologicalIndexBase

topological shape index descriptor.

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

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

Returns:NaN when \(R = 0\)

rtype

alias of float

explicit_hydrogens = False

kekulize = False

require_3D = False

require_connected = False

class mordred.TopologicalIndex.PetitjeanIndex

Bases: mordred.TopologicalIndex.TopologicalShapeIndex

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

kekulize = False

require_3D = False

require_connected = False

rtype

alias of float