Hi I was wondering are there any libraries to convert mol structures into a bitstring representation.
I am thinking for trying to match a query mol against a database of molecules to find if the query is a substructure of any molecule in the database. The substructure CDK matching algorithm as expected is very CPU intensive. Therefore a fast bistring comparision to rule out most structures (e.g. has it got an aromatic ring represented in the bitstring) before the more deep substructure matching would be very beneficial. Is there anything in CDK or any other open source libraries out there ? Regards 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 ---------------------------------------------------------------------- ------------------------------------------------------------------------- This SF.net email is sponsored by DB2 Express Download DB2 Express C - the FREE version of DB2 express and take control of your XML. No limits. Just data. Click to get it now. http://sourceforge.net/powerbar/db2/ _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
