Thank you very much for the info!!! > Hello, > >>"store it alongside the database records as mychem does it" mmmmmmm, >>where? for me is unclear the MyChem database schema (obserialized field). > > 'fp2' is the fp2 fingerprint byte[] as a MySQL BLOB. > 'obserialized' is the serialized binary representation of an OBMol for > performance reasons (saving a lot of time not building it from SMILES or > Molfile each time, going through aromaticity detection etc. only once). > > Since a fingerprint is a 'lossy' representation of the original molecule, > each candidate that comes from the fingerprint screening phase has to be > rechecked for subgraph isomorphism - and there any CPU cycle you can save > helps. > > See: http://forums.openbabel.org/Serializing-OBMol-to-memory-td960033.html > >>A good example of chemical structures database is MolDB, by the way!!! >>http://merian.pch.univie.ac.at/~nhaider/cheminf/moldb5.html > > Yes, I know. ;-) > > http://merian.pch.univie.ac.at/~nhaider/cheminf/cmmm.html > "Alternatively, you can use the Barsoi DLL, a library based on a C port of > checkmol/matchmol which has been developed as a part of the > pgchem::tigress project by Ernst-Georg Schmid (see below)." > > But while it's a well structured and understandable system, it's certainly > not the only and probably not the fastest way to do it. So I would > consider this as a starting point - it was mine too. :-) > > best regards, > > Ernst-Georg >
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