Examples of InChIGeneratorFactory

Examples of org.openscience.cdk.inchi.InChIGeneratorFactory

45
46
47
48
49
50
51
52
53
54
55
  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();
View Full Code Here

Examples of org.openscience.cdk.inchi.InChIGeneratorFactory

15
16
17
18
19
20
21
22
23
24
25
26
*/
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());

View Full Code Here

Examples of org.openscience.cdk.inchi.InChIGeneratorFactory

26
27
28
29
30
31
32
33
34
35
36
37
        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();
View Full Code Here
TOP
Copyright © 2018 www.massapi.com. All rights reserved.
All source code are property of their respective owners. Java is a trademark of Sun Microsystems, Inc and owned by ORACLE Inc. Contact coftware#gmail.com.