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Dependencies
- biopython
- matplotlib
- mdtraj
- msgpack
- networkx
- numpy >=1.23.5
- pandas >=1.1.2
- pdb2pqr >=3.5.3
- propka
- rdkit >=2020.09.5
- requests
- tqdm
6 optional dependencies
- nvidia-cuda-cupti-cu12[openmm]
- nvidia-cuda-nvcc-cu12[openmm]
- nvidia-cuda-nvrtc-cu12[openmm]
- nvidia-cuda-runtime-cu12[openmm]
- nvidia-nvjitlink-cu12[openmm]
- openmm[openmm]