Hi Folks, I wanted to start working with the new OB Spectrophore Class (ideally using python). Currently, I'm doing so using an os.system call:
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? 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? Thanks and best regards, flo -- -------------------------------------- Florian Koelling Institut fuer Pharmazeutische Chemie AK Baumann - Molecular Modelling Group Technische Universitaet Braunschweig Beethovenstrasse 55 D-38106 Braunschweig Tel.: ++49 531 391-8451 florian.koell...@tu-braunschweig.de -------------------------------------- ------------------------------------------------------------------------------ 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
