Package org.openscience.cdk.inchi

Examples of org.openscience.cdk.inchi.InChIGeneratorFactory

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  private ConverterToInChI() {
    lock = new ReentrantLock();
    molCache = new CacheMap<String, IMolecule>(500);
    try {
      if(Oscar3Props.getInstance().useJNIInChI) {
        igf = new InChIGeneratorFactory();
      } else {
        igf = null;
      }
    } catch (Exception e) {
      //e.printStackTrace();
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*/
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());

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        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();
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Related Classes of org.openscience.cdk.inchi.InChIGeneratorFactory

  • org.openscience.jchempaint.inchi.JNIInChIHandler
  • uk.ac.cam.ch.wwmm.ptclib.cdk.ConverterToInChI
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