if (identityLibrary.assignLayout(container)) { for (int i = 0; i < ringSystem.getAtomCount(); i++) { IAtom atom = ringSystem.getAtom(i);
if (identityLibrary.assignLayout(container)) { for (int i = 0; i < ringSystem.getAtomCount(); i++) { IAtom atom = ringSystem.getAtom(i);
@Test public void assignEthanolNoEntry() { IAtomContainer container = new AtomContainer(); container.addAtom(new Atom("O")); container.addAtom(new Atom("C")); container.addAtom(new Atom("C")); container.getAtom(0).setImplicitHydrogenCount(0); container.getAtom(1).setImplicitHydrogenCount(0); container.getAtom(2).setImplicitHydrogenCount(0); container.addBond(0, 1, IBond.Order.SINGLE); container.addBond(1, 2, IBond.Order.SINGLE); assertFalse(IdentityTemplateLibrary.empty().assignLayout(container)); }
@Test public void assignEthanol() { IAtomContainer container = new AtomContainer(); container.addAtom(new Atom("O")); container.addAtom(new Atom("C")); container.addAtom(new Atom("C")); container.getAtom(0).setImplicitHydrogenCount(0); container.getAtom(1).setImplicitHydrogenCount(0); container.getAtom(2).setImplicitHydrogenCount(0); container.addBond(0, 1, IBond.Order.SINGLE); container.addBond(1, 2, IBond.Order.SINGLE); IdentityTemplateLibrary lib = IdentityTemplateLibrary.empty(); lib.add(IdentityTemplateLibrary.decodeEntry("OCC 4, 5, 2, 3, 0, 1")); assertTrue(lib.assignLayout(container)); assertThat(container.getAtom(0).getPoint2d().x, closeTo(4, 0.01)); assertThat(container.getAtom(0).getPoint2d().y, closeTo(5, 0.01)); assertThat(container.getAtom(1).getPoint2d().x, closeTo(2, 0.01)); assertThat(container.getAtom(1).getPoint2d().y, closeTo(3, 0.01)); assertThat(container.getAtom(2).getPoint2d().x, closeTo(0, 0.01)); assertThat(container.getAtom(2).getPoint2d().y, closeTo(1, 0.01)); }