Package uk.ac.cam.ch.wwmm.opsin

Examples of uk.ac.cam.ch.wwmm.opsin.OpsinResult


 
  private boolean resolveVsOPSIN(ProcessState state, String name) {
    if(Oscar3Props.getInstance().useOPSIN == false) return false;
    try {
      boolean synonymInDoc = false;
      OpsinResult opsinResult = NameToStructure.getInstance().parseChemicalName(name, false);
      state.cmlMol = opsinResult.getCml();
      if(state.cmlMol != null) {
        state.inchi = NameToInchi.convertResultToInChI(opsinResult, false);
        IMolecule outputMol = StructureConverter.cmlToMolecule(state.cmlMol);
        StructureConverter.enhanceCMLMolecule(state.cmlMol, name, state.inchi);
        state.smiles = generator.createSMILES(outputMol);
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