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#1212 UniversalIsomorphismTester bug in symmetric query & target

master
open
nobody
cdk-smarts module (26)
5
2015-01-30
2012-03-30
Rajarshi Guha
No

Output should be false but is true
public void testUIT() throws Exception
{
//Testing CDK isomorphism of C**C against SCCS --> it gives wrong result 

    //Setting search query  'C**C'
    QueryAtomContainer q = new QueryAtomContainer();        
    //setting atoms
    IQueryAtom a0 = new AliphaticSymbolAtom("C"); 
    q.addAtom(a0);      
    IQueryAtom a1 = new AnyAtom();
    q.addAtom(a1);      
    IQueryAtom a2 = new AnyAtom();
    q.addAtom(a2);      
    IQueryAtom a3 = new AliphaticSymbolAtom("C"); 
    q.addAtom(a3);      
    //setting bonds     
    OrderQueryBond b0 = new OrderQueryBond(IBond.Order.SINGLE);
    b0.setAtoms(new IAtom[] {a0,a1});
    q.addBond(b0);      
    OrderQueryBond b1 = new OrderQueryBond(IBond.Order.SINGLE);
    b1.setAtoms(new IAtom[] {a1,a2});
    q.addBond(b1);      
    OrderQueryBond b2 = new OrderQueryBond(IBond.Order.SINGLE);
    b2.setAtoms(new IAtom[] {a2,a3});
    q.addBond(b2);

    //Creating 'SCCS' target molecule
    AtomContainer target = new AtomContainer();
    //atoms
    IAtom ta0 = new Atom("S");
    target.addAtom(ta0);
    IAtom ta1 = new Atom("C");
    target.addAtom(ta1);
    IAtom ta2 = new Atom("C");
    target.addAtom(ta2);
    IAtom ta3 = new Atom("S");
    target.addAtom(ta3);
    //bonds
    IBond tb0 = new Bond();
    tb0.setAtoms(new IAtom[] {ta0,ta1});
    tb0.setOrder(IBond.Order.SINGLE);
    target.addBond(tb0);

    IBond tb1 = new Bond();
    tb1.setAtoms(new IAtom[] {ta1,ta2});
    tb1.setOrder(IBond.Order.SINGLE);
    target.addBond(tb1);

    IBond tb2 = new Bond();
    tb2.setAtoms(new IAtom[] {ta2,ta3});
    tb2.setOrder(IBond.Order.SINGLE);
    target.addBond(tb2);

    //Isomorphism check
    boolean res = UniversalIsomorphismTester.isSubgraph(target, q);
    System.out.println("Mapping C**C against SCCS = " + res);
}

Mapping C**C against SCCS = true

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