@TestClass(value="org.openscience.cdk.graph.invariant.ConjugatedPiSystemsDetectorTest") public class ConjugatedPiSystemsDetector extends Object
Constructor and Description |
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ConjugatedPiSystemsDetector() |
@TestMethod(value="testDetectButadiene,test3Aminomethane_cation,testPiSystemWithCarbokation,testCyanoallene") public static IAtomContainerSet detect(IAtomContainer ac)
An example for detection of Radical Allyl:
Atom a0 = new Atom("C"); mol.addAtom(a0); Atom a1 = new Atom("C"); mol.addAtom(a1); Atom a2 = new Atom("C"); mol.addAtom(a2); Atom h1 = new Atom("H"); mol.addAtom(h1); Atom h2 = new Atom("H"); mol.addAtom(h2); Atom h3 = new Atom("H"); mol.addAtom(h3); Atom h4 = new Atom("H"); mol.addAtom(h4); Atom h5 = new Atom("H"); mol.addAtom(h5); mol.addBond(0, 1, IBond.Order.DOUBLE); mol.addBond(1, 2, IBond.Order.SINGLE); mol.addBond(0, 3, IBond.Order.SINGLE); mol.addBond(0, 4, IBond.Order.SINGLE); mol.addBond(1, 5, IBond.Order.SINGLE); mol.addBond(2, 6, IBond.Order.SINGLE); mol.addBond(2, 7, IBond.Order.SINGLE); SingleElectron se = new SingleElectron(a2); mol.addElectronContainer(se);
ac
- The AtomContainer for which to detect conjugated pi systems