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Updated for CDK 1.3.5

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commit c96124495c52db16ae503ae43a452c39eba28f7f 1 parent 669d941
@egonw egonw authored committed
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5 ....bioclipse.cdk.qsar.rest/src/net/bioclipse/cdk/qsar/rest/CdkRESTDescriptorCalculator.java
@@ -106,7 +106,10 @@ public CdkRESTDescriptorCalculator() {
if (atomContainer instanceof org.openscience.cdk.interfaces.IMolecule) {
molecule = (org.openscience.cdk.interfaces.IMolecule)atomContainer;
} else {
- molecule = atomContainer.getBuilder().newMolecule(atomContainer);
+ molecule = atomContainer.getBuilder().newInstance(
+ org.openscience.cdk.interfaces.IMolecule.class,
+ atomContainer
+ );
}
String smiles = generator.createSMILES(molecule);
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4 plugins/net.bioclipse.cdk.qsar/src/net/bioclipse/cdk/qsar/impl/CDKDescriptorCalculator.java
@@ -193,7 +193,9 @@ private void getEngine() {
IAtomContainer container=cdkmol.getAtomContainer();
//Make sure e have a Molecule, otherwise create it
- if (!(container instanceof IMolecule)) container = container.getBuilder().newMolecule(container);
+ if (!(container instanceof IMolecule)) container =
+ container.getBuilder().newInstance(
+ org.openscience.cdk.interfaces.IMolecule.class, container);
//Store results here
List<IDescriptorResult> results = new ArrayList<IDescriptorResult>();
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