/** * Determine the stereocenter atoms in the provided container based on * connectivity. * * <blockquote><pre>{@code * IAtomContainer container = ...; * Stereocenters centers = Stereocenters.of(container); * for (int i = 0; i < container.getAtomCount(); i++) { * if (centers.isStereocenter(i)) { * * } * } * }</pre></blockquote> * * @param container input container * @return the stereocenters */ public static Stereocenters of(IAtomContainer container) { EdgeToBondMap bondMap = EdgeToBondMap.withSpaceFor(container); int[][] g = GraphUtil.toAdjList(container, bondMap); Stereocenters stereocenters = new Stereocenters(container, g, bondMap); stereocenters.checkSymmetry(); return stereocenters; }
Stereocenters centers = new Stereocenters(container, graph, bondMap); if (check) { centers.checkSymmetry(); centers.checkSymmetry(); for (int v = 0; v < graph.length; v++) { switch (centers.elementType(v)) {
int[][] graph = GraphUtil.toAdjList(m, bondMap); Stereocenters stereocenters = new Stereocenters(m, graph, bondMap); stereocenters.checkSymmetry(); CyclicCarbohydrateRecognition recon = new CyclicCarbohydrateRecognition(m, graph, bondMap, stereocenters);
int[][] graph = GraphUtil.toAdjList(m, bondMap); Stereocenters stereocenters = new Stereocenters(m, graph, bondMap); stereocenters.checkSymmetry(); CyclicCarbohydrateRecognition recon = new CyclicCarbohydrateRecognition(m, graph, bondMap, stereocenters);
int[][] graph = GraphUtil.toAdjList(m, bondMap); Stereocenters stereocenters = new Stereocenters(m, graph, bondMap); stereocenters.checkSymmetry(); CyclicCarbohydrateRecognition recon = new CyclicCarbohydrateRecognition(m, graph, bondMap, stereocenters);
int[][] graph = GraphUtil.toAdjList(m, bondMap); Stereocenters stereocenters = new Stereocenters(m, graph, bondMap); stereocenters.checkSymmetry(); CyclicCarbohydrateRecognition recon = new CyclicCarbohydrateRecognition(m, graph, bondMap, stereocenters);
int[][] graph = GraphUtil.toAdjList(m, bondMap); Stereocenters stereocenters = new Stereocenters(m, graph, bondMap); stereocenters.checkSymmetry(); CyclicCarbohydrateRecognition recon = new CyclicCarbohydrateRecognition(m, graph, bondMap, stereocenters);
stereocenters.checkSymmetry(); CyclicCarbohydrateRecognition recon = new CyclicCarbohydrateRecognition(m, graph, bondMap, stereocenters);
stereocenters.checkSymmetry(); CyclicCarbohydrateRecognition recon = new CyclicCarbohydrateRecognition(m, graph, bondMap, stereocenters);
stereocenters.checkSymmetry(); CyclicCarbohydrateRecognition recon = new CyclicCarbohydrateRecognition(m, graph, bondMap, stereocenters);
stereocenters.checkSymmetry(); CyclicCarbohydrateRecognition recon = new CyclicCarbohydrateRecognition(m, graph, bondMap, stereocenters);