User 162d60ff7f
25-02-2013 18:21:13
Hi,
After tautomer canonicalization the attached input molecue with conjugted either bonds converts to partially "either" bonds. For some reason the "either" flag for double bonds in molfile is converted to "either" of single bonds.
My settings:
plugin = new TautomerizationPlugin();
plugin.setProtectAllTetrahedralStereoCenters(true);
plugin.setProtectAromaticity(false);
plugin.setProtectDoubleBondStereo(false);
plugin.setProtectEsterGroups(true);
plugin.setProtectLabeledTetrahedralStereoCenters(true);
plugin.setExcludeAntiAromaticCompounds(false);
plugin.setRationalTautomerGenerationMode(false);
plugin.setMaxStructureCount(1000);
plugin.setTakeCanonicalForm(true);
plugin.setCleanResultStructures(true);