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 ------------------------------------------------------------------------------ RSA(R) Conference 2012 Save $700 by Nov 18 Register now http://p.sf.net/sfu/rsa-sfdev2dev1 _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
