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substructure searching

Open anne123 opened this issue 6 years ago • 1 comments

I wanted to do a substructure search for all molecules containing Boron (B) (as drawn in the structure drawing box but I got this error https://www.ebi.ac.uk/chembl/beta/g/#substructure_search_results/B

anne123 avatar Sep 11 '18 13:09 anne123

Hi Anne, unfortunately I think the chembl web service that we use for this does not allow very small queries, something that I might be able to change later on. However, I know the message is not clear about what went wrong, also a substructure query for a single Boron have less chance of making the database/web service hang, in comparison with once for a single Carbon.

In the meantime you can include a few more atoms in order to get results: https://www.ebi.ac.uk/chembl/beta/g/#substructure_search_results/BC1C%3DCC%3DCC%3D1 https://www.ebi.ac.uk/chembl/beta/g/#substructure_search_results/BC(C)C

juanfmx2 avatar Sep 11 '18 14:09 juanfmx2