> I am trying to create 3D sdf from smiles using python and openbabel > but I am having a bit of a snag:
Can you be a bit more specific about your "snag?" What doesn't work? > Then I would also like to add the molecule name as property to the SDF > can this be done? Sure. Where do you want to get the name of the molecule? Is it in the title? The filename? Somewhere else? Thanks, -Geoff ------------------------------------------------------------------------------ The ultimate all-in-one performance toolkit: Intel(R) Parallel Studio XE: Pinpoint memory and threading errors before they happen. Find and fix more than 250 security defects in the development cycle. Locate bottlenecks in serial and parallel code that limit performance. http://p.sf.net/sfu/intel-dev2devfeb _______________________________________________ OpenBabel-scripting mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-scripting
