Rocco Meli
Rocco Meli
This is especially compelling if the library is extended to support other type of coordinates.
Blog post by Richard L. Apodaca: [delocalization-induced molecular equality](https://depth-first.com/articles/2021/06/17/delocalization-induced-molecular-equality/).
I have never seen this error before (but admittedly I didn't use `gnina-torch` much lately). From the backtrace, this looks like an issue with `libmolgrid`. Which version of `libmolgrid` are...
Can you try `molgrid 0.5.2`? I think that's the last version I used locally. I think it might be worth building from source a debug build (`-DCMAKE_BUILD_TYPE=Debug` or `-DCMAKE_BUILD_TYPE=RelWithDebInfo`) in...
Closing as stale. Please feel free to reopen.
@Jnelen sorry, I clicked "Update Branch" without too much thinking. You'll have to pull before pushing further changes, otherwise you will get an error. Sorry about that!
> Besides that, I suppose some tests should be added as well? Yes, we need tests. =) > The timeout feature should be relatively easy to test (by using one...
Thanks @Jnelen! I'm a bit swamped this week too, but I'll try to have a look and reply ASAP. Sorry for the delays. > I'm still confused since there isn't...
Hi @Jnelen > but I ended up using [Pebble](https://github.com/noxdafox/pebble) since this handles both at the same time. For my specific use-case I think it was the most elegant solution, and...
@Jnelen sounds good to me, thanks for all the work!