rdkit-rs / cheminee

The chemistry search stack
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Fix identity search query building #101

Closed JJ-Pineda closed 2 months ago

JJ-Pineda commented 2 months ago

Resolves #100.

We were doing two things: 1) We were trying to use range queries for comparing exact numbers of indexed structure match fields (e.g. "NumAtoms:[10 TO 10]" instead of the more appropriate exact query search (e.g. "NumAtoms:10"). 2) We were using "exactmw" as a structure match field. This descriptor is not an integer, might slow down the search, and wasn't playing nice with the identity-search endpoint.