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.
Anyone got ideas how to do this.
CSL Bioinformatics Internet Pages at http://bioinformatics.csl.gov.uk
----------------------------------------------------------------------
Robert Stones MRes, BSc Phone: +44 (0)1904 462675
Higher Bioinformatics Specialist GTN: 5129 2675
Central Science Laboratory Fax: +44 (0)1904 462111
Sand Hutton Email: [EMAIL PROTECTED]
York YO41 1LZ Web: http://www.csl.gov.uk
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