I have generated tautomer’s of compounds using tautomer generator and they some times produce unwanted bridged bicyclic structures. I was wondering if there was any way to filter these structures out using the RDKit substructure filter?
I’m just experimenting with identifying bridged structures myself, and I’ve found a neat thing.
In the Daylight SMARTS documentation I’ve found that there is a query for “total ring connections”.
This means that if I try to match the SMARTS pattern “[x3]”, then it will search for ring atoms that have a total of 3 ring connections, which are incidentally bridghead atoms. If the substructure match returns anything, then you have bridgehead atoms in your molecule, which you can then filter out.
Hope this helps.
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Ill give it a go and keep you updated on the results. Thanks alot for the help!!
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