[Cdk-devel] please help

[sushil r. <ron...@gm...>]

I have added a new constant in the cdkconstans called TOTAL_RING_BOND_COUNT.

In initialization code of smartquerytool i wrote
//////////////////////////////////////////////////////////////////////////////////
Iterator atomss = atomContainer.atoms();
        while(atomss.hasNext()){
            IAtom atom = (IAtom) atomss.next();
            List allatoms = atomContainer.getConnectedAtomsList(atom);
            int counter=0;
            IAtom any=null;
            for(int i=0;i<allatoms.size();i++){
                any =(IAtom) allatoms.get(i);
                if(any.getFlag(CDKConstants.ISINRING)){
                    counter++;
                }
            }
            any.setProperty(CDKConstants.TOTAL_RING_BOND,new
Integer(counter));counter=0;

       }
////////////////////////////////////////////////////////////////////////////////////////

every thing is fine upto here i have also checked the property it is set
finely for all atoms.
Now i have another class whose method matches is called after the
initialization code.

public boolean matches(IAtom atom) {
      System.out.println(atom.getAtomTypeName()+"-->"+atom.getProperty(
CDKConstants.TOTAL_RING_BOND));
      Integer total_ring_bond = ((Integer)atom.getProperty(
CDKConstants.TOTAL_RING_BOND)).intValue();
      if(Connection_Size == total_ring_bond)
          return true;
      return false;
    }

but here the property is coming 0 for all atoms.

what might be the reason.


-- 
********************************
sushil ronghe
Center of Pharmacoinformatics
India
*********************************