Noel,
this is great! I've been following the stereochemistry issue for a while in the mailing
list and you addressed pretty much all the key aspects.
One thing that seems to be missing is the discussion on how to invert chirality. In the
past I've tried writing code to enumerate all possible e
Yes, Naruki and I were running into confusion when using these classes for the
distance geometry implementation.
The key challenge is that we'd want to save the expected stereo configuration
around atoms and bonds - and then when generating 3D coordinates, test to see
if the generated configura
> [BirdMac:~] % obabel -ig09 Liquids/MOLECULES/G4/water/water-g4.log.gz -osdf
> -O koko.sdf
> Segmentation fault
I mean in this case, you'd want to run inside a debugger and see where the
crash occurs.
> [csb:~] % ~/GG/openbabel-dev/install/bin/obabel -ig09
> Liquids/MOLECULES/G4/water/water-g
Dear developers,
I just rebased the master branch in my fork and could not read the Gaussian G4
calculations anymore.
We also tried the master itself, got the same problem.
Any suggestion?
[BirdMac:~] % obabel -ig09 Liquids/MOLECULES/G4/water/water-g4.log.gz -osdf -O
koko.sdf
Segmentation
Hi there,
I've been very slowly pulling together some docs on using the API for
stereo. I remember someone on the list a few months back discussing
difficulties with this part of the library - if anyone has any particular
examples they'd like me to discuss, this would be a good time to mention
the
