> I am attempting to begin using pybel/openbabel to calculate inchi strings on > the fly without having to write temporary files and use command line open > babel.
Try this as a workaround: inchi = pybelmol.write(‘inchi’) smiles = pybelmol.write(‘can’) I’m wondering if there’s something subtly wrong with the install - these should be able to write the InChI and canonical SMILES. -Geoff ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
