Hi,
What versions of OpenBabel and Mychem do you use?
I also think that this question is best answered in the Mychem list so I
forwarded it there.
Kind regards,
Fredrik
Skickat från min iPhone
> 20 okt. 2016 kl. 18:44 skrev Martin Morissette
> <martin_morisse...@outlook.com>:
>
> 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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