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Update README.md
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gerritgr authored Nov 1, 2023
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Expand Up @@ -27,12 +27,16 @@ conda env create -f environment.yml -n moldiffgan
conda activate moldiffgan
jupyter lab
```
Then just run the notebook(s) from start to finish.
Then just run the notebook from start to finish.

### Via Docker
Install docker and then:
```console
docker pull gerritgr/moleculediffusiongan:latest
docker run -p 8888:8888 gerritgr/moleculediffusiongan:latest
```
You need to manually copy the URL to your browser, navigate to the notebook, and activate the _moldiffgan_ kernel (`Kernel -> Change Kernel...`).
Next:
1) Manually copy the URL to your browser (if other instances of jupyter lab are running, this can lead to problems).
2) Navigate to the notebook
3) Activate the _moldiffgan_ kernel (Kernel -> Change Kernel -> select _moldiffgan_).
4) Run _main.ipynb_ from start to finish.

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