Re: [OpenBabel-Devel] OBStereo

2017-12-27 Thread Geoffrey Hutchison
>> Old: OBTetrahedralStereo(center = 7, viewFrom = 6, refs = 25 8 27 , >> clockwise) >> New: OBTetrahedralStereo(center = 7, viewFrom = 6, refs = 8 27 25 , >> clockwise) Nevermind. It's a question of the direction. So 8-27-25-8-27… around the circle clockwise. That's the same as 25-8-27-25.. N

[OpenBabel-Devel] OBStereo

2017-12-27 Thread Geoffrey Hutchison
Hi Noel, As you know, I'm working on a distance geometry builder for Open Babel, like in RDKit. The bonus would be stereo-correct coordinate generation and likely faster than the current OBBuilder. I sat down and wrote a unit test, but there's something totally weird. Here's the PR: https://gi