/** * Expand a graph with organic subsets to one with specified atom * properties. * * @param g a chemical graph * @return the chemical graph expanded */ public static Graph expand(Graph g) { return eti.apply(fsa.apply(ite.apply(g))); }
public Graph apply(Graph g) { Graph h = new Graph(g.order()); for (int u = 0; u < g.order(); u++) { h.addAtom(fromSubset(g.atom(u), g.bondedValence(u), g.degree(u))); h.addTopology(g.topologyOf(u)); } // edges are unchanged for (Edge e : g.edges()) h.addEdge(e); return h; }