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
周锐 阅读(435)
评论(0) 编辑 收藏 所属分类:
Chemistry 、
Java 、
CDK