Upload environment.yaml
Browse files- environment.yaml +32 -0
environment.yaml
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name: mole
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channels:
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- pytorch
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- nvidia
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- rmg
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- conda-forge
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- rdkit
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- defaults
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dependencies:
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- python=3.10
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- pytorch=2.9.1
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- pytorch-cuda=11.8
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- rdkit=2022.3.3
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- numpy=1.24.3
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- pip
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- pip:
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- xgboost==1.6.2
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- pandas>=2.1
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- PyYAML==6.0.1
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- torch_geometric==2.5.0
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- openpyxl==3.1.5
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- pubchempy==1.0.4
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- matplotlib==3.7.5
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- seaborn==0.13.2
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- tqdm==4.67.1
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- umap-learn==0.5.5
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- huggingface_hub==0.36.0
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- tensorflow==2.13.0
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- array_record==0.4.0
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- tfds-nightly==4.9.2.dev202308090034
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- mole_package==0.1.2
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- scikit-learn==1.7.2
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