I'm sorry if this question has been asked before and for asking a very stupid question. But it seems like i couldn't find anyone asking in the forum and i have no foundation whatsoever in programming language, so i decided to bite the bullet.
as the title stated, i would like to calculate several descriptors for a sdf file containing 20k compounds. i followed the protocol in http://openbabel.org/docs/dev/UseTheLibrary/Python_Pybel.html mol = readfile("sdf", "without_desc.sdf").next() descvalues = mol.calcdesc() mol.data.update(descvalues) output = Outputfile("sdf", "with_desc.sdf") output.write(mol) output.close() However when i checked the output file, it contains only one compound eventhough all the descriptors have been calculated. Does anybody know what kind of modification should i add to the above script? I've also tried using allmols, but it didn't work. Thanks for the help Tegar Achsendo -- Sent from: http://forums.openbabel.org/openbabel-devel-f960321.html ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
