On Wednesday 20 June 2007 04:00, Rajarshi Guha wrote:
> On Jun 19, 2007, at 11:17 AM, Robert Stones wrote:
> > I have a molecule mol = sp.parseSmiles("CCC");
> >
> > Fingerprinter fingerprinter = new Fingerprinter();
> >
> > Using CDK fingerprinter.getFingerprint(mol);
> >
> > Java BitSet representation:
> > BitSet BS1 = fingerprinter.getFingerprint(mol);
> >
> > I now want to store the BitSet BS1 representation of my mol in MySQL
> > database?
> >
> > So that I can pull the BitSet representation of mol out of my mySQL
> > database and compare my query molecule BitSet BS2 against BS1 as an
> > initial screen before doing a more deep substrcuture search.
>
> We use PostgreSQL, but it should translate to MySQL, in which we
> store the fingerprints as bit fields. So given the BitSet object we
> just create a string of 1's and 0's, and load that into the DB.
That would be possible. The question is if you can search on it - probably
not? So if you do it as bigints (as suggested by me) you can use built-in bit
functions to do the search, which is nice.
>
> -------------------------------------------------------------------
> Rajarshi Guha <[EMAIL PROTECTED]>
> GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE
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