Hello Asad,
a) Subgraph doesn't mean Max Common Subgraph (MCS)
Glad to see someone concur. Though, Ullman may have seen the subgraph
isomorphism problem as finding the maximal common subgraph. One could argue
about this, but it's not really that crucial.
b) In CDK UIT (as well as with SMSD) you can obtain possible subgraph(s) of
> certain resolution/size. You just need a small tweak in the code which
> returns MCS.
Let me know if this help and I will be glad to help.
Well, it would have helped more if it were more specific. I have started to
get into CDK subgraph isomorphism code, but my work would definitely be
accelerated if there were specific suggestions. Perhaps this is a point we
could discuss further in a meeting, and I hope that other CDK users and
developers contribute to this, since this functionality is much more useful
to cheminformatics than one might first think.
Cheers,
Leonid Chepelev
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