install_cmd.txt

# Install prerequisite packages (tested on Aug 15, 2023)

# activate environment
conda create -n FlexPose python=3.8
conda activate FlexPose

# pyrosetta
# username/password are provided with when you obtained a Rosetta license
conda install -c https://username:password@conda.graylab.jhu.edu pyrosetta

# rdkit
conda install -c conda-forge rdkit

# torch
pip install torch==1.10.2+cu113 -f https://download.pytorch.org/whl/torch_stable.html

# torch_geometric
pip install torch_scatter==2.0.9 torch_sparse==0.6.13 torch_cluster==1.6.0 torch_spline_conv==1.2.1 -f https://data.pyg.org/whl/torch-1.10.2+cu113.html
pip install torch-geometric==2.0.4

# modeller
conda install modeller -c salilab
# replace XXXX with your Modeller license key

# other
conda install scipy tqdm seaborn pandas ipykernel
pip install jupyterlab tensorboard ray einops keras_progbar biopandas chardet