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Dependencies
- moleculekit >=1.9.35
- natsort
- openmm
- pyyaml
- requests
40 optional dependencies
- acellera-openff-interchange[openff]
- acellera-openff-toolkit[openff]
- acellera-openff-units[openff]
- acellera-openff-utilities[openff]
- acellera-openforcefields[openff]
- acellera-openmmforcefields[openff]
- cachetools[openff]
- huggingface-hub[nnp-cu13]
- huggingface-hub[nnp-cu12]
- huggingface-hub[nnp-cpu]
- lxml[openff]
- nvidia-cublas-cu12[nnp-cu12]
- nvidia-cublas-cu13[nnp-cu13]
- nvidia-cudnn-cu12[nnp-cu12]
- nvidia-cudnn-cu13[nnp-cu13]
- nvidia-cusparse-cu12[nnp-cu12]
- nvidia-cusparse-cu13[nnp-cu13]
- nvidia-cusparselt-cu12[nnp-cu12]
- nvidia-cusparselt-cu13[nnp-cu13]
- openmm[cu13]
- openmm[cu12]
- openmm-cuda-12[cu12]
- openmm-cuda-13[cu13]
- openmmtorch[nnp-cu12]
- openmmtorch[nnp-cu13]
- openmm-torch-cuda-12[nnp-cu12]
- openmm-torch-cuda-13[nnp-cu13]
- openmm-torch-unofficial-cpu[nnp-cpu]
- pydantic[openff]
- python-constraint[openff]
- torch[nnp-cpu]
- torch[nnp-cu12]
- torch[nnp-cu13]
- torchani[nnp-cpu]
- torchani[nnp-cu12]
- torchani[nnp-cu13]
- torchmd-net[nnp-cpu]
- torchmd-net[nnp-cu12]
- torchmd-net[nnp-cu13]
- xmltodict[openff]