From d024ffb72a10ec1bf0aac7f33dd21c23bd1a6110 Mon Sep 17 00:00:00 2001 From: Emmanuel Bengio Date: Tue, 5 Oct 2021 11:51:40 -0400 Subject: [PATCH] Update README.md --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index 299a4e9..dbc521c 100644 --- a/README.md +++ b/README.md @@ -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).