I’ve just supervised a student project in which we used OpenBabel to convert over 44,000 Royal Society of Chemistry CIF structures to mol files, then a student checked over 4,000 of these conversions so that we could upload the successfully processed CIFs to ChemSpider for the corresponding ChemSpider compounds. A summary of the results of that project are detailed here: http://www.chemspider.com/blog/adding-rsc-cifs-to-chemspider.html It seemed like a valuable opportunity to identify the most frequent OpenBabel bugs when doing a CIF to Mol conversion so these are documented in there, along with test cases to identify the problems and with a view to fixing them and making OpenBabel more bulletproof. We’re taking a bit of a break from this project for now, but in the next phase of the project will see if we can fix at least some of the bugs identified if they haven’t already been. But we’re sharing these results here for now though since we thought you would be interested in the project and the performance of OpenBabel when run over such a large and varied test set, possibly even enough to look into some of them yourselves… Looking forward to working with you on some of them in the future… Aileen Day (Informatics Analyst, RSC ChemSpider)
-- View this message in context: http://forums.openbabel.org/Converting-CIFs-to-mols-using-OpenBabel-tp4657031.html Sent from the General discussion mailing list archive at Nabble.com. ------------------------------------------------------------------------------ Sponsored by Intel(R) XDK Develop, test and display web and hybrid apps with a single code base. Download it for free now! http://pubads.g.doubleclick.net/gampad/clk?id=111408631&iu=/4140/ostg.clktrk _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
