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.
Ill give it a go and keep you updated on the results. Thanks alot for the help!!
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