CODEWITHSUNDEEP
pythonpostgresqlsimilarityrdkitcheminformatics
Vincent_chem
Vincent_chem

Reputation: 11

Similarity search in a python database using rdkit

How to run a similarity search in a database and the output should be a table with molecules which passed a specific treshold?

I tried this

query = sql.SQL("""
        SELECT *, morganbv_fp(smiles::qmol) %% morganbv_fp(%s::qmol) AS similarity
        FROM {}
        WHERE morganbv_fp(smiles::qmol) %% morganbv_fp(%s::qmol) > %s
        ORDER BY similarity DESC

Upvotes: 1

Views: 102

Answers (0)

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