Minor updates to requirements.txt

durrantlab · Dec 19, 2023 · 78307f8 · 78307f8
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diff --git a/README.md b/README.md
@@ -209,9 +209,12 @@ You can build a virtualenv with the requirements:
 $ python3 -m venv leadopt_env
 $ source ./leadopt_env/bin/activate
 $ pip install -r requirements.txt
-$ pip install torch==1.6.0+cu101 torchvision==0.7.0+cu101 -f https://download.pytorch.org/whl/torch_stable.html
+$ pip install torch==2.1.2+cu118 torchvision==0.16.2+cu118 --index-url https://download.pytorch.org/whl/cu118
 ```
 
+<!-- pip install torch==1.6.0+cu101 torchvision==0.7.0+cu101 -f https://download.pytorch.org/whl/torch_stable.html -->
+<!-- 2.1.2+cu118 -->
+
 Note: `Cuda 10.1` is required during training
 
 ## Training

diff --git a/requirements.txt b/requirements.txt
@@ -30,4 +30,5 @@ tqdm==4.48.2
 urllib3==1.25.10
 wandb==0.9.4
 watchdog==0.10.3
-rdkit==2023.09.2
+rdkit==2023.09.2
+prody==2.4.1