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Dependencies
- numpy >=1.21
- pandas !=2.0.0,>=1.3
- posebusters >=0.2
- rdkit >=2022.3
- spyrmsd >=0.6
- torch >=1.10
- tqdm >=4.60
3 optional dependencies
- pytest[dev]
- pytest-cov[dev]
- ruff[dev]