https://github.com/deepmind/alphafold
创建新环境
conda create -n alphafold python=3.8
conda activate alphafold / source activate alphafold
conda install -y -c conda-forge openmm==7.5.1 cudnn==8.2.1.32 cudatoolkit==11.0.3 pdbfixer==1.7
conda install -y -c bioconda hmmer==3.3.2 hhsuite==3.3.0 kalign2==2.04
安装配置
pip install absl-py==0.13.0 biopython==1.79 chex==0.0.7 dm-haiku==0.0.4 dm-tree==0.1.6 immutabledict==2.0.0 jax==0.2.14 ml-collections==0.1.0 numpy==1.19.5 pandas==1.3.4 scipy==1.7.0 tensorflow==2.5.0
pip install --upgrade jax jaxlib>=0.3.7+cuda111 -f https://storage.googleapis.com/jax-releases/jax_releases.html
应用OpenMM patch
alphafo