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Substructure matcher does not work with mixture E/Z isomers

Open artem-chukin opened this issue 2 years ago • 1 comments

Steps to Reproduce code snippet:

    Indigo indigo = new Indigo();
    IndigoObject molecule = indigo.loadMolecule("COCCCN1C(C(=C(C2=CC=C(C=C2)OCC=C)O)C(=O)C1=O)C3=CC=NC=C3");
    IndigoObject query = indigo.loadQueryMolecule("COCCCN1C(=O)C(=O)/C(=C(/O)\\C2C=CC(OCC=C)=CC=2)/C1C1C=CN=CC=1");
    molecule.aromatize();
    query.aromatize();
    IndigoObject match = indigo.substructureMatcher(molecule).match(query);
    // match is null here

Expected behavior E-isomer should match the query

Actual behavior It doesn't

Indigo/Bingo version
indigoVersion=1.7.2

artem-chukin avatar Aug 26 '22 05:08 artem-chukin

The issue is taken for investigation.

even1024 avatar Sep 30 '22 06:09 even1024