return its.getAtomContainer();
}
@Override public InChI generate(IAtomContainer container) throws CDKException {
InChIGeneratorFactory igf = InChIGeneratorFactory.getInstance();
InChIGenerator its = igf.getInChIGenerator(container);
if (its.getReturnStatus() != INCHI_RET.OKAY && its.getReturnStatus() != INCHI_RET.WARNING)
throw new CDKException("Could not generate InChI - " + its.getMessage());
InChI inchi = new InChI();
inchi.setInChI(its.getInchi());
inchi.setKey(its.getInchiKey());
inchi.setAuxInfo(its.getAuxInfo());
return inchi;
}