mordred.TopologicalIndex module

class mordred.TopologicalIndex.Radius[source]

Bases: mordred.TopologicalIndex.TopologicalIndexBase

radius descriptor.

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 int

class mordred.TopologicalIndex.Diameter[source]

Bases: mordred.TopologicalIndex.TopologicalIndexBase

diameter descriptor.

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 int

class mordred.TopologicalIndex.TopologicalShapeIndex[source]

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

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

class mordred.TopologicalIndex.PetitjeanIndex[source]

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 \(D = 0\)
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