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Update README.md
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bengioe authored Oct 5, 2021
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Expand Up @@ -19,7 +19,7 @@ Additional requirements:
- `pandas rdkit torch_geometric h5py ray`
- a few biochemistry programs, see `mols/Programs/README`

For `rdkit` in particular we found it to be easier to install through (mini)conda. [`torch_geometric`](https://github.com/rusty1s/pytorch_geometric) has non-trivial installation instructions.
For `rdkit` in particular we found it to be easier to install through (mini)conda, but `rdkit-pypi` also works on `pip` in a vanilla python virtual environment. [`torch_geometric`](https://github.com/rusty1s/pytorch_geometric) has non-trivial installation instructions.

If you have CUDA 10.1 configured, you can run `pip install -r requirements.txt`. You can also change `requirements.txt` to match your CUDA version. (Replace cu101 to cuXXX, where XXX is your CUDA version).

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