http://www.gnova.com/cup/cup2005/
- Limitations and Future
- Speed, size, flexibility
- oe_matches(smiles, smarts) reparses smiles, smarts for each call!
- maintain internal arrays of OEMol objects for reuse.
- global array of OEMol objects may not always correspond to structure table(s).
- Fingerprints
- oe_matches(smiles, smarts) when smarts = smiles (superstructure search).
- simple fp where bits are atom type counts, similar to MF.
- more complex fingerprints, MACCS keys, Mesa Analytics and Computing.
- New functions: contains(), select_matches(), react()
- contains(smiles, smiles) as a sub/superstructure search; requires fp?
- select_matches(table, smarts) returns a table selection.
- react(smiles, smirks) return character varying reaction-smiles.
- User extensions
- new C-extension functions written by users.
- procedural language functions; Perl, Python, tcl, PL/PgSQL.
- new functions to implement http/xml/web-services.
- Acknowledgements