> obspectrophore = "/usr/local/bin/obspectrophore" > template_call = "obspectrophore +' -i 1eve_ligand.mol > > template.txt" > os.system(template_call) > > My Questions: > 1) Is there a more convenient way to get an output file than the > '>template.txt' option?
I'm sure there must be ways, please see for example http://docs.python.org/library/subprocess.html > > 2) How can I handle (large) multi conformational sdf files? Just doing > the same way as mentioned above? I tried but stopped after quite a > long > time (inefficient?!) -- Can I read in the sdf file via pybel and > iterate > over every molecule separately and create the spectrophores? Calling the 'obspectrophore' command for each molecule separately would be a tremendous overhead. Better is to run the program on a single file containing many molecules. How large is your input files I mean how many conformers? regards hans > ------------------------------------------------------------------------------ The Next 800 Companies to Lead America's Growth: New Video Whitepaper David G. Thomson, author of the best-selling book "Blueprint to a Billion" shares his insights and actions to help propel your business during the next growth cycle. Listen Now! http://p.sf.net/sfu/SAP-dev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
