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          package com.founder.cdk;

          import Java.io.File;
          import Java.io.FileNotFoundException;
          import Java.io.FileReader;
          import Java.util.List;

          import org.openscience.cdk.ChemFile;
          import org.openscience.cdk.ChemObject;
          import org.openscience.cdk.Molecule;
          import org.openscience.cdk.exception.CDKException;
          import org.openscience.cdk.interfaces.IAtomContainer;
          import org.openscience.cdk.io.MDLReader;
          import org.openscience.cdk.io.MDLV2000Reader;
          import org.openscience.cdk.tools.manipulator.ChemFileManipulator;

          public class ReadSDFTest {

           /**
            * @param args
            * @throws CDKException
            * @throws FileNotFoundException
            */
           public static void main(String[] args) throws CDKException, FileNotFoundException {
            String filename = "H:\\molecules.sdf";
                 
          //  InputStream ins = ReadSDFTest.class.getClassLoader().getResourceAsStream(filename);
          //  MDLReader reader = new MDLReader(ins);

             //alternatively, you can specify a file directly
             MDLV2000Reader reader = new MDLV2000Reader(new FileReader(new File(filename)));

            ChemFile chemFile = (ChemFile)reader.read((ChemObject)new ChemFile());
            
            List<IAtomContainer> containersList = ChemFileManipulator.getAllAtomContainers(chemFile);
            
            Molecule molecule = null;
            for (IAtomContainer mol : containersList) {
             molecule = (Molecule) mol;
             System.out.println(molecule.getProperties());
             System.out.println(molecule.getProperty("CD_MOLWEIGHT"));
          //   Fingerprinter fp = new Fingerprinter();
          //   BitSet bt = fp.getFingerprint(molecule);
          //   System.out.println(bt);
            }
           }

          }

          posted on 2009-10-19 09:45 周銳 閱讀(474) 評論(0)  編輯  收藏 所屬分類: ChemistryJavaCDK
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