@Test public void chiralityTest5() throws StructureBuildingException { Fragment fragment = sBuilder.build("[C@@H](Cl)1[C@H](C)(F).Br1"); List<Atom> atomList = fragment.getAtomList(); assertEquals(6, atomList.size()); Atom chiralAtom1 = atomList.get(0); assertEquals(3, chiralAtom1.getAtomNeighbours().size()); AtomParity atomParity = chiralAtom1.getAtomParity(); Atom[] atomRefs4 = atomParity.getAtomRefs4(); assertEquals(AtomParity.hydrogen, atomRefs4[0]); assertEquals(atomList.get(1), atomRefs4[1]); assertEquals(atomList.get(5), atomRefs4[2]); assertEquals(atomList.get(2), atomRefs4[3]); assertEquals(1, atomParity.getParity()); Atom chiralAtom2 = atomList.get(2); assertEquals(3, chiralAtom2.getAtomNeighbours().size()); atomParity = chiralAtom2.getAtomParity(); atomRefs4 = atomParity.getAtomRefs4(); assertEquals(atomList.get(0), atomRefs4[0]); assertEquals(AtomParity.hydrogen, atomRefs4[1]); assertEquals(atomList.get(3), atomRefs4[2]); assertEquals(atomList.get(4), atomRefs4[3]); assertEquals(-1, atomParity.getParity()); }
Fragment build(String smiles) throws StructureBuildingException { return build(smiles, "", NONE_LABELS_VAL); }
SMILESFragmentBuilder { Fragment build(String smiles) throws StructureBuildingException { return build(smiles, "", NONE_LABELS_VAL); } }
SMILESFragmentBuilder { Fragment build(String smiles) throws StructureBuildingException { return build(smiles, "", NONE_LABELS_VAL); } SMILESFragmentBuilder(IDManager idManager); }
SMILESFragmentBuilder { Fragment build(String smiles) throws StructureBuildingException { return build(smiles, "", NONE_LABELS_VAL); } SMILESFragmentBuilder(IDManager idManager);  }
SMILESFragmentBuilder { Fragment build(String smiles) throws StructureBuildingException { return build(smiles, "", NONE_LABELS_VAL); } SMILESFragmentBuilder(IDManager idManager);   }