diff --git a/README.md b/README.md index 298adf0..c504a1e 100644 --- a/README.md +++ b/README.md @@ -10,8 +10,7 @@ bash get_model_params.sh "./model_params" #setup your conda/or other environment #conda create -n ligandmpnn_env python=3.11 -#pip3 install torch -#pip install prody +#pip3 install -r requirements.txt python run.py \ --seed 111 \ @@ -25,8 +24,7 @@ To run the model you will need to have Python>=3.0, PyTorch, Numpy installed, an For example to make a new conda environment for LigandMPNN run: ``` conda create -n ligandmpnn_env python=3.11 -pip3 install torch -pip install prody +pip3 install -r requirements.txt ``` ### Main differences compared with [ProteinMPNN](https://github.com/dauparas/ProteinMPNN) code diff --git a/requirements.txt b/requirements.txt new file mode 100644 index 0000000..5eca6f4 --- /dev/null +++ b/requirements.txt @@ -0,0 +1,27 @@ +biopython==1.79 +filelock==3.13.1 +fsspec==2024.3.1 +Jinja2==3.1.3 +MarkupSafe==2.1.5 +mpmath==1.3.0 +networkx==3.2.1 +numpy==1.23.5 +nvidia-cublas-cu12==12.1.3.1 +nvidia-cuda-cupti-cu12==12.1.105 +nvidia-cuda-nvrtc-cu12==12.1.105 +nvidia-cuda-runtime-cu12==12.1.105 +nvidia-cudnn-cu12==8.9.2.26 +nvidia-cufft-cu12==11.0.2.54 +nvidia-curand-cu12==10.3.2.106 +nvidia-cusolver-cu12==11.4.5.107 +nvidia-cusparse-cu12==12.1.0.106 +nvidia-nccl-cu12==2.19.3 +nvidia-nvjitlink-cu12==12.4.99 +nvidia-nvtx-cu12==12.1.105 +ProDy==2.4.1 +pyparsing==3.1.1 +scipy==1.12.0 +sympy==1.12 +torch==2.2.1 +triton==2.2.0 +typing_extensions==4.10.0