Package org.openscience.cdk.aromaticity

Examples of org.openscience.cdk.aromaticity.AromaticityCalculator


            }
        }
    }

    public static void checkAromaticity(IMolecule theMolecule) throws CDKException {
        AromaticityCalculator theCalculator = new org.openscience.cdk.aromaticity.AromaticityCalculator();
        IRingSet theRingSet = new org.openscience.cdk.RingSet();
        IRingSet theModifiedRingSet = new org.openscience.cdk.RingSet();

        theRingSet = ringPerception(theMolecule);

        for (int i = 0, s = theRingSet.getAtomContainerCount(); i < s; i++) {
            IRing theRing = new org.openscience.cdk.Ring();

            theRing.add(theRingSet.getAtomContainer(i));

            if (theCalculator.isAromatic(theRing, theMolecule)) {
                theModifiedRingSet.addAtomContainer(theRing);
            }
        }

        if (!theModifiedRingSet.isEmpty()) {
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