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 ------------------------------------------------------------------------------ Centralized Desktop Delivery: Dell and VMware Reference Architecture Simplifying enterprise desktop deployment and management using Dell EqualLogic storage and VMware View: A highly scalable, end-to-end client virtualization framework. Read more! http://p.sf.net/sfu/dell-eql-dev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
