26 lines
430 B
YAML
26 lines
430 B
YAML
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=3.8
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- pytorch=2.2.1
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- pytorch-cuda=11.8
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- rdkit=2022.3.3
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- pip
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- pip:
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- xgboost==1.6.2
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- pandas==2.0.3
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- PyYAML==6.0.1
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- torch_geometric==2.5.0
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- openpyxl
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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
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- scikit-learn==1.0.2
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- umap-learn==0.5.5 |