Most of these programs are already in the obabel program. I don't think your example with obgen ever worked. It assumes that the file format used for input should be the same as the output, and of course SMILES doesn't support 3D.
Try: http://open-babel.readthedocs.org/en/latest/Command-line_tools/babel.html#generating-conformers-for-structures obabel ligand.babel.smi -O ligand.babel.sdf --gen3d --conformer --nconf 20 --weighted Hope that helps, -Geoff --- Prof. Geoffrey Hutchison Department of Chemistry University of Pittsburgh tel: (412) 648-0492 email: geo...@pitt.edu web: http://hutchison.chem.pitt.edu/ On Feb 12, 2014, at 4:06 AM, Chris Swain <sw...@mac.com> wrote: > Hi, > > I'm in the process of updating iBabel and converting it to use obabel. > > I was just wondering what the plans were for the commandline programs > > • obchiral > • obconformer > • obenergy > • obfit > • obgen > • obgrep > • obminimize > • obprobe > • obprop > • obrotamer > • obrotate > > Is the plan to maintain these or incorporate the functionality into obabel? > > I just tried obgen and get. > > ChrisMacbookPro:~ swain$ /usr/local/bin/obgen -ff UFF > '/Users/swain/Desktop/test.smi' > /usr/local/bin/obgen: cannot read input/output format! > > I suspect others may need looking at also. > > Cheers, > > Chris > ------------------------------------------------------------------------------ Flow-based real-time traffic analytics software. Cisco certified tool. Monitor traffic, SLAs, QoS, Medianet, WAAS etc. with NetFlow Analyzer Customize your own dashboards, set traffic alerts and generate reports. Network behavioral analysis & security monitoring. All-in-one tool. http://pubads.g.doubleclick.net/gampad/clk?id=126839071&iu=/4140/ostg.clktrk _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
