Ring matches in rdSubstructLibrary.GetMatches #7298
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PaulaKramer
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It looks like what you want is adjustRingCount and adjustRingChain
This will generate the query smarts:
Which specifies the atoms not starting in a ring will not match non ring atoms. This is not the same as complete rings in the rdFMCS but perhaps close enough. |
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Hi all,
I have implemented a substructure search using the
rdSubstructLibrary
. Is there a way to prevent non-ring queries from matching with rings? I included a short code example where the substructure matches, but I would like to exclude cases like these.I think I’m looking for something similar to the
rdFMCS.FindMCS
argumentsringMatchesRingOnly
orcompleteRingsOnly
.Thanks for your help :)
Paula
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