mordred.DetourMatrix module

class mordred.DetourMatrix.DetourMatrix(type='SpMax')[source]

Bases: mordred.DetourMatrix.DetourMatrixBase

detour matrix descriptor.

Parameters:type (str) – Matrix aggregating methods
parameters()[source]
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

require_3D = False
require_connected = True
rethrow_na(exception)

treat any exceptions as known exception

rethrow_zerodiv()

treat zero div as known exception

class mordred.DetourMatrix.DetourIndex[source]

Bases: mordred.DetourMatrix.DetourMatrixBase

detour index descriptor.

\[I_{\rm D} = \frac{1}{A} \sum^A_{i=1} \sum^A_{j=1} {\boldsymbol D}_{ij}\]

where \(D\) is detour matrix, \(A\) is number of atoms.

parameters()[source]
explicit_hydrogens = False
rtype

alias of int

as_argument

argument representation of descriptor

coord

get 3D coordinate

fail(exception)

raise known exception and return missing value

kekulize = False
mol

get molecule

require_3D = False
require_connected = True
rethrow_na(exception)

treat any exceptions as known exception

rethrow_zerodiv()

treat zero div as known exception