Created
January 14, 2011 15:49
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| import java.util.Iterator; | |
| import java.util.Map; | |
| import org.openscience.cdk.*; | |
| import org.openscience.cdk.exception.CDKException; | |
| import org.openscience.cdk.qsar.descriptors.molecular.*; | |
| import org.openscience.cdk.smiles.*; | |
| import org.openscience.cdk.qsar.*; | |
| import org.openscience.cdk.qsar.result.IDescriptorResult; | |
| /** | |
| * | |
| * @author Hari | |
| * @since 19-12-2010 | |
| * @version 1.0 | |
| */ | |
| public class descr { | |
| /** | |
| * @param args the command line arguments | |
| */ | |
| public static void main(String[] args) throws CDKException { | |
| // TODO code application logic here | |
| BCUTDescriptor descriptor = new BCUTDescriptor(); | |
| Molecule molecule = (Molecule) new SmilesParser(DefaultChemObjectBuilder.getInstance()).parseSmiles("NC(CO)C(=O)O"); | |
| // The first program in wiki link for Descriptor Calculator | |
| DescriptorValue value = descriptor.calculate(molecule); | |
| IDescriptorResult theNumbers = value.getValue(); | |
| System.out.print(theNumbers.toString()+"\n\n"); | |
| // Second program | |
| DescriptorEngine engine = new DescriptorEngine(DescriptorEngine.MOLECULAR); | |
| engine.process(molecule); | |
| /** | |
| * The function getProperties returns a Map value. Map represents a Key Value set. | |
| * It is retrieved using an iterator. Since the key is of DescriptorSpecification class and the | |
| * value is of type DescriptorValue we have to typecast the key and value with the same while retrieving. | |
| * since they have not override the same to String. | |
| */ | |
| Map i = molecule.getProperties(); | |
| Iterator iterator = i.keySet().iterator(); | |
| /** | |
| * The following prints the key and Value set. | |
| */ | |
| while(iterator. hasNext()){ | |
| String key = ((DescriptorSpecification)iterator.next()).getSpecificationReference().toString(); | |
| System.out.print(key.substring(key.lastIndexOf("#")+1)+" : "); | |
| System.out.print(((DescriptorValue)i.get((DescriptorSpecification)iterator.next())).getValue().toString()+"\n\n"); | |
| } | |
| } | |
| } |
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