mordred.GeometricalIndex module

class mordred.GeometricalIndex.Radius3D[source]

Bases: mordred.GeometricalIndex.GeometricalIndexBase

geometric radius descriptor.

as_argument

argument representation of descriptor

coord

get 3D coordinate

explicit_hydrogens = True
fail(exception)

raise known exception and return missing value

kekulize = False
mol

get molecule

parameters()
require_3D = True
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.GeometricalIndex.Diameter3D[source]

Bases: mordred.GeometricalIndex.GeometricalIndexBase

geometric diameter descriptor.

as_argument

argument representation of descriptor

coord

get 3D coordinate

explicit_hydrogens = True
fail(exception)

raise known exception and return missing value

kekulize = False
mol

get molecule

parameters()
require_3D = True
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.GeometricalIndex.GeometricalShapeIndex[source]

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 \(R = 0\)
as_argument

argument representation of descriptor

coord

get 3D coordinate

explicit_hydrogens = True
fail(exception)

raise known exception and return missing value

kekulize = False
mol

get molecule

parameters()
require_3D = True
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.GeometricalIndex.PetitjeanIndex3D[source]

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 \(D = 0\)
as_argument

argument representation of descriptor

coord

get 3D coordinate

explicit_hydrogens = True
fail(exception)

raise known exception and return missing value

kekulize = False
mol

get molecule

parameters()
require_3D = True
require_connected = False
rethrow_na(exception)

treat any exceptions as known exception

rethrow_zerodiv()

treat zero div as known exception

rtype

alias of float