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