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Simplified the code, fixing JavaCDKManagerPluginTest.testPerceiveArom…
…aticity() regression.

- remove the redundant aromaticity detection
- removed needless conversion into an IMolecule
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egonw authored and goglepox committed Nov 15, 2012
1 parent bbeb84f commit 235463f
Showing 1 changed file with 0 additions and 4 deletions.
Expand Up @@ -335,11 +335,7 @@ private void sanatizeMDLV2000MolFileInput(CDKMolecule molecule) {
// perceive aromaticity
CDKHueckelAromaticityDetector.detectAromaticity(container);
// add missing double bonds
if (!(container instanceof org.openscience.cdk.interfaces.IMolecule)) {
container = container.getBuilder().newInstance(org.openscience.cdk.interfaces.IMolecule.class, container);
}
AtomTypeAwareSaturationChecker ataSatChecker = new AtomTypeAwareSaturationChecker();
AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms( container );
ataSatChecker.decideBondOrder( container );
// FixBondOrdersTool tool = new FixBondOrdersTool();
// container = tool.kekuliseAromaticRings((org.openscience.cdk.interfaces.IMolecule)container);
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