/// <summary> Converts a RingSet to an AtomContainer. /// /// </summary> /// <param name="ringSet"> The RingSet to be converted. /// </param> /// <returns> The AtomContainer containing the bonds and atoms of the ringSet. /// </returns> public static IAtomContainer convertToAtomContainer(IRingSet ringSet) { IRing ring = (IRing)ringSet.getAtomContainer(0); if (ring == null) { return(null); } IAtomContainer ac = ring.Builder.newAtomContainer(); for (int i = 0; i < ringSet.AtomContainerCount; i++) { ring = (IRing)ringSet.getAtomContainer(i); for (int r = 0; r < ring.getBondCount(); r++) { IBond bond = ring.getBondAt(r); if (!ac.contains(bond)) { for (int j = 0; j < bond.AtomCount; j++) { ac.addAtom(bond.getAtomAt(j)); } ac.addBond(bond); } } } return(ac); }
private void getBondsInRing(IAtomContainer mol, IRing ring, int[] bonds) { for (int i = 0; i < ring.getBondCount(); i++) { int m = mol.getBondNumber(ring.getBondAt(i)); bonds[m] = 1; } }
private void getBondsInRing(IAtomContainer mol, IRing ring, int[] bonds) { for (int i = 0; i < ring.getBondCount(); i++) { int m = mol.getBondNumber(ring.getBondAt(i)); bonds[m] = 1; } }