Hi Noel I've been parsing the element.txt and isotope.txt files that is provided in the distribution of OpenBabel. This has allowed me to produce a list of InChIs and InChIKeys for all the isotopes of all the elements (at least up to element 104 - after that the InChI generation code breaks).
Perhaps this is a simplistic request (I'm a non-chemist) but... I'd like to extend that to all the known ions (both positive and negative, theoretical or otherwise) of all the atoms. Do you, or anyone else in the OpenBabel Discuss group know where I could get such a list? Maybe there's one already included with OpenBabel. Cheers, Ken P.S. I used the SMILES to InChI/InChIKey functionality, because a) it's simpler for me to generate SMILES and let OpenBabel do the conversion, and b) InChI to InChIKey is still broken in the development version of OpenBabel for some metals - e.g. Na. ------------------------------------------------------------------------------ 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-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
