François Bérenger
François Bérenger
Maybe the proper way is to add hydrogen contributions to the heavy atoms they are attached to; as is done in the hydrophobic space. Also, we must check if ignoring...
dot-surfaced spheres would be cool indeed
related to https://github.com/AltGr/opam-bundle/issues/8
I renamed the file to scripts/bundle_all_test.sh.
To install all of them, I should setup some VM obviously. It is annoying that so many packages have "No solution".
Ok, I didn't know about opam list {--short|-s}. I use it now.
https://github.com/AltGr/opam-bundle/pull/17
Since this is to take into account molecular flexibility, there is another way to do it. Maybe cleaner: encode conformers of the same molecule into one AC vector.
I did not try but this should be possible. If the code is still working, the output of the encoder should be the latent-space encoding.
Try this: ```bash locate pyNeuroChem.so ``` Then append the dirname of that to your LD_LIBRARY_PATH env. var