A new hypergraph molecular representation

Benoit Gaüzère (1) , Luc Brun (1) , Didier Villemin (2)

1 Equipe Image - Laboratoire GREYC - UMR6072
2 LCMT - Laboratoire de chimie moléculaire et thioorganique

In this contribution, we define a new molecular representation together with a similarity measure which allows to encode adjacency relationships between cycles and their substituents.

Domaines: Apprentissage [cs.LG]; Traitement des images [eess.IV]

Benoit Gaüzère, Luc Brun, Didier Villemin. A new hypergraph molecular representation. 6 ièmes Journées de la Chémoinformatique., Oct 2013, Nancy, France. pp.1. ⟨hal-00867298⟩