/** * Generate an InChI string from a CDK structure representation. * * @param container structure representation * @return InChI instance * @throws CDKException InChI could not be generated */ public static InChI generateInchi(IAtomContainer container) throws CDKException { assert !handlers.isEmpty(); return handlers.get(0).generate(container); }
/** * Parse an InChI string and create a CDK structure representation. * * @param inchi InChI string * @return structure representation * @throws CDKException InChI could not be parsed */ public static IAtomContainer parseInChI(String inchi) throws CDKException { assert !handlers.isEmpty(); return handlers.get(0).parse(InChI.create(inchi)); }