> I remember Geoff fixed some of the problems related to chirality in in rings > (with the > distance geometry approach, I believe). Unfortunately, even with the latest > code from GIT
No, there is a maddening bug with chiral constraints with the distance geometry builder. In principal, DG can ensure the resulting geometry matches all stereochemical constraints (e.g., RDKit, smi23d, etc.) I have not had the time to figure out why the correction procedure fails to fix stereochemistry on complex molecules. I had assumed the stereo code was solid. I'm happy to take a look at a few of these bugs, but they may have to wait until 2.4.1 - I think it's far past time to make a release. -Geoff ------------------------------------------------------------------------------ Find and fix application performance issues faster with Applications Manager Applications Manager provides deep performance insights into multiple tiers of your business applications. It resolves application problems quickly and reduces your MTTR. Get your free trial! https://ad.doubleclick.net/ddm/clk/302982198;130105516;z _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
