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sebotic / repurpos.us

a drug repurposing portal based on Wikidata
http://ReFrameDB.org
Apache License 2.0
4 stars 4 forks source link

similarity search broken? #150

Closed andrewsu closed 4 years ago

andrewsu commented 4 years ago

https://reframedb.org/search?query=Cc1nc(sc1COc1ccc(c(c1)Cl)C(%3DO)O)c1ccc(cc1)C(F)(F)F&type=structure&mode=similarity&tanimoto=0.85

This search returns no results (at any tanimoto threshold), but this structure is an exact match to a reframe compound as retrieved by this search:

https://reframedb.org/search?query=Cc1nc(sc1COc1ccc(c(c1)Cl)C(%3DO)O)c1ccc(cc1)C(F)(F)F&type=structure&mode=exact

similar results directly on the API:

https://reframedb.org/api/search?query=Cc1nc(sc1COc1ccc(c(c1)Cl)C(%253DO)O)c1ccc(cc1)C(F)(F)F&type=structure&tanimoto=0.85&mode=similarity (zero hits) https://reframedb.org/api/search?query=Cc1nc(sc1COc1ccc(c(c1)Cl)C(%253DO)O)c1ccc(cc1)C(F)(F)F&type=structure&mode=exact (one hit)

flaneuse commented 4 years ago

Similarity search @ threshold of <= 0.5 works, FYI.

https://reframedb.org/search?query=Cc1nc(sc1COc1ccc(c(c1)Cl)C(%3DO)O)c1ccc(cc1)C(F)(F)F&type=structure&mode=similarity&tanimoto=0.5

sebotic commented 4 years ago

This one should be resolved