> Is there any work planned for that? At the moment, no. As you know, it's certainly do-able, but I think the main question is "what's the use case." (I'm getting more focused in my old age, I guess.)
> A while back I looked at the code trying to fix a few problems (chirality of > protonated nitrogens, to name one), but I couldn't understand the code well > enough to do anything useful. If you can find the particular items of confusion, that would be great. > Also, in my lab we've done some work on the hydrogen bond typing, following > Noel's advice on using SMARTS instead of convoluted functions for different > chemical group. I have to double-check the status of that code, but if you > think it's worth looking at, I'll be happy to contribute. Yes. While Noel has done work to minimize the amount of SMARTS used in routine transformations, I think SMARTS is an ideal platform for things like atom and bond typing. -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
