Downloads in the 30 and 7 days to October 10, 2026. Refreshed weekly.
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No reported malware or high/critical advisories · Details
The current version has no OSV.dev malware reports and no critical or high-severity vulnerabilities.
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Dependencies
- moleculekit >=1.9.35
- natsort
- openmm
- pyyaml
- requests
35 optional dependencies
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acellera-openff-interchange[openff]extra == "openff"
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acellera-openff-toolkit[openff]extra == "openff"
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acellera-openff-units[openff]extra == "openff"
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acellera-openff-utilities[openff]extra == "openff"
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acellera-openforcefields[openff]extra == "openff"
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acellera-openmmforcefields[openff]extra == "openff"
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acellera-openmmtorch-cpu>=1.8[nnp-cpu]extra == "nnp-cpu"
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acellera-openmmtorch-cu12>=1.10[nnp-cu12]extra == "nnp-cu12"
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acellera-openmmtorch-cu13>=1.10[nnp-cu13]extra == "nnp-cu13"
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cachetools[openff]extra == "openff"
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lxml[openff]extra == "openff"
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nvidia-cublas[nnp-cu13]extra == "nnp-cu13"
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nvidia-cublas-cu12[nnp-cu12]extra == "nnp-cu12"
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nvidia-cudnn-cu12[nnp-cu12]extra == "nnp-cu12"
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nvidia-cudnn-cu13[nnp-cu13]extra == "nnp-cu13"
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nvidia-cusparse[nnp-cu13]extra == "nnp-cu13"
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nvidia-cusparse-cu12[nnp-cu12]extra == "nnp-cu12"
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nvidia-cusparselt-cu12[nnp-cu12]extra == "nnp-cu12"
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nvidia-cusparselt-cu13[nnp-cu13]extra == "nnp-cu13"
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openmm[cu13]extra == "cu13"
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openmm[cu12]extra == "cu12"
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openmm-cuda-12[cu12]extra == "cu12"
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openmm-cuda-13[cu13]extra == "cu13"
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pydantic[openff]extra == "openff"
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python-constraint2>=2.6[openff]extra == "openff"
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torch>=2.10[nnp-cu13]extra == "nnp-cu13"
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torch>=2.10[nnp-cpu]extra == "nnp-cpu"
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torch>=2.10[nnp-cu12]extra == "nnp-cu12"
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torchani[nnp-cpu]extra == "nnp-cpu"
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torchani[nnp-cu12]extra == "nnp-cu12"
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torchani[nnp-cu13]extra == "nnp-cu13"
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torchmd-net[nnp-cpu]extra == "nnp-cpu"
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torchmd-net[nnp-cu12]extra == "nnp-cu12"
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torchmd-net[nnp-cu13]extra == "nnp-cu13"
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xmltodict[openff]extra == "openff"