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Dependencies
- ase >=3.22.0
- ipykernel >=6.0
- ipywidgets >=8.0
- mammoth
- matplotlib >=3.3.4
- mendeleev <1.0,>=0.14
- numpy <2,>=1.26
- openbabel-wheel >=3.1.0
- pexpect
- pillow
- psutil
- py3dmol >=2.0.4
- pymol-open-source
- python-docx >=0.8.11
- rdkit >=2023.3.1
- scikit-learn
- scipy >=1.6.0
- stk
- umap-learn
- voila >=0.5
27 optional dependencies
- aizynthfinder[ai-retro]
- alignn[mlp-full]
- architector[ai-complex]
- black[dev]
- cclib[analysis]
- chgnet[mlp-materials]
- chgnet[mlp-full]
- deepchem[ai-screening]
- flake8[dev]
- mace-torch[mlp-full]
- matgl[mlp-materials]
- matgl[mlp-full]
- molsimplify[ai-complex]
- morfeus-ml[analysis]
- mpi4py[csp]
- nequip[mlp-full]
- nglview[analysis]
- plotly[analysis]
- pytest[dev]
- pytest-cov[dev]
- ruff[dev]
- rxnmapper[ai-retro]
- schnetpack[mlp-full]
- torch[ai-foundation]
- torchani[mlp-full]
- torchani[mlp]
- transformers[ai-foundation]