Package org.openscience.cdk.inchi

Examples of org.openscience.cdk.inchi.InChIToStructure


public final class JNIInChIHandler implements InChIHandler {

    @Override public IAtomContainer parse(InChI inchi) throws CDKException {

        InChIGeneratorFactory igf = InChIGeneratorFactory.getInstance();
        InChIToStructure its = igf.getInChIToStructure(inchi.getInChI(),
                                                       DefaultChemObjectBuilder.getInstance());

        if (its.getReturnStatus() != INCHI_RET.OKAY && its.getReturnStatus() != INCHI_RET.WARNING)
            throw new CDKException("Could not parse InChI - " + its.getMessage());

        return its.getAtomContainer();
    }
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