Downloads in the 30 and 7 days to October 10, 2026. Refreshed weekly.
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Dependencies
- mlflow-skinny <4.0.0,>=3.9.0
- numpy <3.0.0,>=2.3.5
- pandas <3.0.0,>=2.3.3
- plotly <7.0.0,>=6.5.2
- pydantic <3.0.0,>=2.12.5
- rdkit >=2025.3.6
- scikit-fingerprints <2.0.0,>=1.18.0
- scikit-learn <2.0.0,>=1.8.0
- scipy <2.0.0,>=1.17.0
- umap-learn <0.6.0,>=0.5.11
18 optional dependencies
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chemprop<3.0.0,>=2.2.0[gpu]extra == "gpu"
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chemprop<3.0.0,>=2.2.0[cpu]extra == "cpu"
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einops<0.9.0,>=0.8.0[cpu]extra == "cpu"
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einops<0.9.0,>=0.8.0[gpu]extra == "gpu"
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fastparquet>=2025.12.0[cli]extra == "cli"
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lightning!=2.6.*,>=2.5.0[gpu]extra == "gpu"
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lightning!=2.6.*,>=2.5.0[cpu]extra == "cpu"
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mlflow<4.0.0,>=3.9.0[cli]extra == "cli"
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optuna<5.0.0,>=4.2.0[gpu]extra == "gpu"
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optuna<5.0.0,>=4.2.0[cpu]extra == "cpu"
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optuna-integration<5.0.0,>=4.2.1[gpu]extra == "gpu"
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optuna-integration<5.0.0,>=4.2.1[cpu]extra == "cpu"
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torch<3.0.0,>=2.9.1[gpu]extra == "gpu"
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torch<3.0.0,>=2.9.1[cpu]extra == "cpu"
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torch-geometric<3.0.0,>=2.6.1[cpu]extra == "cpu"
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torch-geometric<3.0.0,>=2.6.1[gpu]extra == "gpu"
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transformers<5.0.0,>=4.56.2[cpu]extra == "cpu"
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transformers<5.0.0,>=4.56.2[gpu]extra == "gpu"