Package org.openscience.cdk.io

Examples of org.openscience.cdk.io.MDLWriter

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    try {
      lock.lock();
      File tmpMolFile = File.createTempFile("m2i", ".mol");
      File tmpInChIFile = File.createTempFile("m2i", ".mol.txt");
     
      MDLWriter mdlWriter = new MDLWriter(new FileWriter(tmpMolFile));
      mdlWriter.writeMolecule(mol);
      new File(inchiBinary).exists();
      //Process proc =
      String cmd = inchiBinary + " " +
      tmpMolFile.getAbsolutePath() + " " + tmpInChIFile.getAbsolutePath();
      if(key) {
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Related Classes of org.openscience.cdk.io.MDLWriter

  • uk.ac.cam.ch.wwmm.ptclib.cdk.ConverterToInChI
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