Hi, I would need some help to create a SQL query that returns hits ordered on
the tanimoto coefficient of the queried smiles and the fingerprints stored in
the database. So far, I was able to set the sql variable as follow :
SET @fp = (SELECT FINGERPRINT2(SMILES_TO_MOLECULE('smiles')));
Where the smiles is inserted with php from a JSME input
Then I want to modify the current substructure search query :
$query = "SELECT compounds.name AS No, pdt.fullname as Name FROM
pdt,compounds,bin_structures WHERE pdt.name=compounds.name AND
compounds.id=bin_structures.compound_id AND
MATCH_SUBSTRUCT('".$_POST['smiles']."',obserialized)";
to compute the tanimoto of @fp and bin_structures.fp2
Whenever I try to compute TANIMOTO(@fp, fp2) from bin_structures I get a NULL
value.
I tried the TANIMOTO function examples from the documentation but I always get
NULL values.
If I use two variables @fp1 and @fp2 and set these values with 2 different
smiles fingerprints, I can compute the TANIMOTO(@fp1, @fp2).
I use a LAMP stack on Ubuntu 14.04 64 bits.
Any help is welcome
Thank you
Martin
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