## Gnina-Torch

Score you protein-ligand complex with [gnina-torch]().

You can choose between different pre-trained [Gnina]() models. See
[McNutte et al. (2021)](https://doi.org/10.1186/s13321-021-00522-2) for details about
the pre-trained models.

* `CNNscore`: probability of the pose being a "good" pose according to the scoring function
* `CNNaffinity`: predicted binding affinity ($pK$)
* `CNNvariance`: variance of the binding affinity prediction