Xundrug / MolGpKa

The graph-convolutional neural network for pka prediction
MIT License
61 stars 25 forks source link

Docker image mentioned #13

Closed DocMinus closed 8 months ago

DocMinus commented 9 months ago

As stated in the additional readme, the installation isn't straightforward or simply not possible (mainly due to the pytorch-geometric). I was able to use a ready docker installation for pytorch-geometric and add the remaining dependencies there. This image is available on public docker hub. made some minor changes to .gitignore as well (e.g. prevent upload to git for pycache). You are welcome to add these minor changes to the repo, or of course ignore it.