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Dependencies
- ase >=3.22.0
- matplotlib >=3.4.0
- networkx >=3.1
- numpy >=1.24.0
- pandas >=2.0.0
- rdkit >=2023.3.3
- scikit-learn >=1.3.0
- scipy >=1.10.0
- seaborn >=0.13.0
- torch >=2.0.0
- torch-geometric >=2.7.0
- tqdm >=4.65.0
5 optional dependencies
- codecov[dev]
- coverage[dev]
- flake8[dev]
- pytest[dev]
- pytest-cov[dev]