I would greatly appreciate some help with my problem. I am not a linux programmer and am using the obabel in a batch file (or the Open Babel GUI) when I try to convert smi files to 3d sdf format using Gen3d, I get a lot of error messages such as: [cid:image005.jpg@01D16FC7.806A4C00]
[cid:image006.jpg@01D16FC7.806A4C00] I tried to find an explanation in your forum but did not understand what I found there. In addition, the 3d coordinates were quite terrible for many of the compounds that I calculated see attached file Expected structure [cid:image009.jpg@01D16FC7.806A4C00] Calculated structure [cid:image010.jpg@01D16FC7.806A4C00] Thanks, advance for your help, M. Ben-Tzion Dr. Moshe Ben-Tzion Department of Chemistry Bar-Ilan University, Ramat Gan 52900, Israel e-mail: ben...@biu.ac.il<mailto:ben...@biu.ac.il> Website: http://ch.biu.ac.il/bentzion Tel: (03) 531-8305 Fax: 972-3-738-4053 Cell:(054) 660-3310 Beeper: 88341(610-6666) ============================================= In the beginning there was nothing and then G-d created light. And there was still nothing but you could see it better.
2step3d.sdf
Description: 2step3d.sdf
------------------------------------------------------------------------------ Site24x7 APM Insight: Get Deep Visibility into Application Performance APM + Mobile APM + RUM: Monitor 3 App instances at just $35/Month Monitor end-to-end web transactions and take corrective actions now Troubleshoot faster and improve end-user experience. Signup Now! http://pubads.g.doubleclick.net/gampad/clk?id=272487151&iu=/4140
_______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
