mordred.MolecularDistanceEdge module¶

class mordred.MolecularDistanceEdge.MolecularDistanceEdge(valence1=1, valence2=1, element='C')[source]¶

Bases: mordred._base.descriptor.Descriptor

molecular distance edge descriptor.

Parameters:	valence1 (int) – valence of first atom valence2 (int) – valence of second atom element (str or int) – atomic symbol or atomic number
Returns:	NaN when \(N_{\rm MDE} = 0\)

explicit_hydrogens = False¶

parameters()[source]¶

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 = False¶

rethrow_na(exception)¶

treat any exceptions as known exception

rethrow_zerodiv()¶

treat zero div as known exception

rtype¶

alias of float