Re: [OpenBabel-Devel] Docs on handling of stereo

2020-02-11 Thread Noel O'Boyle
I believe I've covered the issues you've raised, but let me know if not. I'll also mention this on Twitter to see if anyone has anything to add. https://github.com/openbabel/documentation/pull/15 On Tue, 11 Feb 2020 at 19:54, Noel O'Boyle wrote: > Hi Stefano, > > When you call GetConfig() you

Re: [OpenBabel-Devel] Docs on handling of stereo

2020-02-11 Thread Noel O'Boyle
Hi Stefano, When you call GetConfig() you are setting the winding yourself. I see now that this wasn't clear. By default, you are saying "give me the atoms in clockwise order looking from atom x". In other words, you will never need to check the winding of a config - you will always know it -

Re: [OpenBabel-Devel] Docs on handling of stereo

2020-02-11 Thread Stefano Forli
Hi Noel, indeed, that was my initial attempt to figure out how to deal with stereogenic centers, and I still didn't have a decent understanding of Id vs Idx. Incidentally, this is particularly clear in your documentation. I have one suggestion. In the section about the inversion of