> I have some more work to do with adding comments and so forth, but > what I'm wondering is, there's also a file isotope-small.txt. Am I > right in saying that this is legacy and I can ignore (and delete) it?
The "small" isotope table was compiled into the data header - it included the most common isotopes. The "full" isotope table is pretty huge - I don't know if it's necessary to convert the whole thing, or whether it's better to write a script that converts from text to the switch statement. Every few years, there are small mass updates, and it's certainly useful to do for MS applications. -Geoff ------------------------------------------------------------------------------ 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
