Re: [Cdk-devel] UniversalIsomorphismTester.isSubgraph

[Kai H. <Kai.Hartmann@Uni-Koeln.De>]

Hi Jiao,

the UniversalIsomorphismTester is matching bonds, not atoms. The method
getSubgraphMap() will return a list of matching subgraph bonds. If the
QueryAtomContainer has been initialized correctly, it should return null
in your case.

Please verify that both the AtomContainer g1 and the QueryAtomContainer
g2 are what they are supposed to be and add a junit test for it. I will
have a look at it.

Kai

Jiao, Dazhi schrieb:
> Hi,
> 
> In the isSubgraph method in UniversalIsomorphismTest, the last line says
> 
> return (getSubgraphMap(g1, g2) != null);
> 
> This is causing some errors.
> 
> For example, when matching a queryatomcontainer representing "C*C" to an 
> atomcontainer representing "CCN", the getSubgraphMap method seems to 
> return a list of two items. I guess it means the first two atoms matches.
> 
> But C*C shouldn't be a subgraph of CCN.
> 
> I think this line can be changed to (when the subgraphmap has identical 
> number of atoms with the query atom container)
> 
> return  (getSubgraphMap(g1, g2).size() == g2.getAtomCount());
> 
> Is this correct?
> 
> Thanks,
> 
> David
> 
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