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.
-------------------------------------------------------------------
Rajarshi Guha <[EMAIL PROTECTED]>
GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE
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Chemistry professors never die, they just fail to react.
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