Rocco Meli

Thanks @hmacdope! Sounds good to me to fix the issue quickly with #5068 while we wait for the conda package to be sorted.

We might also consider, on the same topic, to add the SPDX identifier to our headers, and remove the copyright year ```diff # -*- Mode: python; tab-width: 4; indent-tabs-mode:nil; coding:utf-8...

Sorry @orbeckst and @IAlibay, I just noticed the ping. But looks like the linters passed, do you know what changed in order to fix things?

Yeah, GSoC PRs are notoriously insidious to review because they are often big and drag for many months. It's expected that something slips through, and I agree with @orbeckst that...

`--cnn_scoring` determines where in the docking pipeline the CNN scoring function is applied. By default, it is used for re-scoring. The Figure 1 in the [GNINA 1.0](https://link.springer.com/article/10.1186/s13321-021-00522-2) paper for more...

Vina is the default scoring function, as described in the same paper mentioned above: > [...] the non-CNN scoring function, defaulting to the Vina scoring function. https://github.com/gnina/gnina/blob/0a946bb3ecbe0e410cff8b883a8a82cbf9026f08/gninasrc/lib/builtinscoring.cpp#L50

@JonasLi-19 yes, precisely. You can simply test this by running ``` gnina -r -l --autobox_ligand --score_only ``` Adding `--scoring vinardo` will produce a different value for `Affinity` and `Intermolecular energy`,...

Hi @Lili-Cao. By default, the `vina` scoring function is used for pose generation (MC), and refinement. Other classical scoring functions can be selected with the `--scoring` CLI parameter (but bear...

Hi @edisj, `times` and `frames` are not strictly speaking results, so they are not part of the `results` attribute in `AnalysisBase`, but they are their own attribute. In the `AnalysisFromFunction`...

https://github.com/spack/spack/pull/46545