mordred.GeometricalIndex module

class mordred.GeometricalIndex.Diameter3D

Bases: mordred.GeometricalIndex.GeometricalIndexBase

geometric diameter descriptor.

explicit_hydrogens = True

kekulize = False

require_3D = True

require_connected = False

rtype

alias of float

class mordred.GeometricalIndex.Radius3D

Bases: mordred.GeometricalIndex.GeometricalIndexBase

geometric radius descriptor.

explicit_hydrogens = True

kekulize = False

require_3D = True

require_connected = False

rtype

alias of float

class mordred.GeometricalIndex.GeometricalShapeIndex

Bases: mordred.GeometricalIndex.GeometricalIndexBase

geometrical shape index descriptor.

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

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

Returns:NaN when \(R = 0\)

explicit_hydrogens = True

kekulize = False

require_3D = True

require_connected = False

rtype

alias of float

class mordred.GeometricalIndex.PetitjeanIndex3D

Bases: mordred.GeometricalIndex.GeometricalShapeIndex

geometric Petitjean index descriptor.

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

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

Returns:NaN when \(D = 0\)

explicit_hydrogens = True

kekulize = False

require_3D = True

require_connected = False

rtype

alias of float