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Dependencies
- astor >=0.8
- attrs >=21.0
- attrs-strict <2,>=1.0
- biotite >=1.4.0
- cattrs >=22.0
- decorator >=4.0
- frozendict >=2.4
- hypothesis >=5.35
- llvmlite >=0.39
- networkx >=3.0
- numba >=0.56
- numpy >=1.24
- pandas <3,>=2.0
- pint <1,>=0.23
- psutil >=5.9
- pyarrow >=12
- pyyaml >=6.0
- rdkit >=2024.3
- requests <3,>=2.28
- scipy >=1.11
- sparse >=0.13
- toolz <2,>=0.12.0
- torch >=2.5
- typing-extensions <5,>=4.0
- typing-inspect >=0.9
17 optional dependencies
- black[dev]
- clang-format[dev]
- flake8[dev]
- ipython[dev]
- nvidia-cuda-cccl[cuda]
- nvidia-cuda-nvcc[cuda]
- openbabel-wheel[ligand]
- pre-commit[dev]
- pytest[dev]
- pytest-benchmark[dev]
- pytest-cov[dev]
- pytest-forked[dev]
- pytest-instafail[dev]
- pytest-repeat[dev]
- pytest-watch[dev]
- seaborn[dev]
- tmol[dev]