On Thursday 01 February 2007, Robert Stones wrote:
> c1cc(ccc1C(O)=O)N
> c1cc(ccc1C(O)=O)NC(C)=O
>
> c1cc(ccc1C(O)=O)N is common to both using
> UniversalIsomorphismTester.getSubgraphMaps(molA, molB);
>
> but I need to also get return the none matching substructure namely C(C)=O
There is not a method to substract the MCSS from a IAtomContainer, but a loop
should do. Along the lines of (in Java5):
Iterator<IAtom> atoms = mcss.atoms();
while (atoms.hasNext()) {
molB.removeAtomAndConnectedElectronContainers(atoms.next());
}
Egon
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