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cs.DS2018
A new graph modelisation for molecule similarity
Stéfi Nouleho, Dominique Barth, Franck Quessette +3
In order to define the process of restrosynthesis of a new organic molecule, it is often necessary to be able to draw inspiration from that of a molecule similar to the target one…
cs.DS2015★ 2 cited
Efficient Generation of Stable Planar Cages for Chemistry
Dominique Barth, Olivier David, Franck Quessette +3
In this paper we describe an algorithm which generates all colored planar maps with a good minimum sparsity from simple motifs and rules to connect them. An implementation of this…