Пример #1
0
        private byte[] RenderHighlightedObject(IndigoObject mol, IndigoObject query)
        {
            query.aromatize();
            IndigoObject matcher = indigo.substructureMatcher(mol);

            foreach (IndigoObject match in matcher.iterateMatches(query))
            {
                foreach (IndigoObject queryAtom in query.iterateAtoms())
                {
                    IndigoObject atom = match.mapAtom(queryAtom);
                    atom.highlight();

                    foreach (IndigoObject nei in atom.iterateNeighbors())
                    {
                        if (!nei.isPseudoatom() && !nei.isRSite() && nei.atomicNumber() == 1)
                        {
                            nei.highlight();
                            nei.bond().highlight();
                        }
                    }
                }

                foreach (IndigoObject bond in query.iterateBonds())
                {
                    match.mapBond(bond).highlight();
                }
            }

            indigo.setOption("render-coloring", false);
            mol.dearomatize();
            mol.layout();
            return(renderer.renderToBuffer(mol));
        }
Пример #2
0
        private IndigoObject CreateIndigoStructure(Indigo indigo)
        {
            // Load the molfile as an Indigo object and set basic properties.
            IndigoObject structure = indigo.loadMolecule(this.MolfileContents);

            structure.aromatize();
            structure.clearCisTrans();
            structure.clearStereocenters();

            return(structure);
        }