/** * Convert any directional bond based stereo configuration to atom-based * specification. * * @param g chemical graph graph * @return a copy of the original graph but with directional bonds removed * and atom-based double-bond stereo configruation. */ public static Graph atomBasedDBStereo(Graph g) { return eti.apply(ttt.apply(ite.apply(g))); }
/** * Collapse a graph with specified atom properties to one with organic * subset atoms. * * @param g a chemical graph * @return the chemical graph expanded */ public static Graph collapse(Graph g) { return eti.apply(tsa.apply(ite.apply(g))); }
/** * Convert a graph with atom-based double-bond stereo configuration to * bond-based specification (direction UP and DOWN bonds). * * @param g chemical graph graph * @return a copy of the original graph but with bond-based * stereo-chemistry */ public static Graph bondBasedDBStereo(Graph g) { return eti.apply(ftt.apply(ite.apply(g))); }
/** * 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))); }