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Dependencies
- ase >=3.24.0
- babel >=2.16.0
- beautifulsoup4 >=4.12.3
- biopandas >=0.5.1
- biopython >=1.84
- bioservices >=1.11.2
- botorch >=0.12.0
- cpdb-protein >=0.2.0
- dftd3 >=1.2.1
- dill >=0.3.9
- gauche >=0.1.6
- geometric >=1.0.2
- git-lfs >=1.6
- gpytorch >=1.13
- grakel >=0.1.10
- graphein >=1.7.7
- gudhi >=3.10.1
- jax >=0.4.38
- jaxlib >=0.4.38
- matplotlib >=3.10.0
- monty >=2025.1.9
- mpmath >=1.3.0
- networkx >=3.4.2
- numpy >=1.26.4
- pandas
- periodictable >=2.0.2
- pillow >=11.1.0
- plotly >=5.24.1
- pymatgen >=2025.1.9
- pyro-api >=0.1.2
- pyro-ppl >=1.9.1
- pyscf >=2.8.0
- rdkit >=2024.9.4
- scikit-learn >=1.6.1
- scipy >=1.15.0
- seaborn >=0.13.2
- selfies >=2.1.2
- sympy >=1.13.1
- toponetx >=0.2.0
- torch >=2.5.1