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environment.yml
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environment.yml
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name: adkf-ift-fsmol
channels:
- conda-forge
- rdkit
- defaults
- plotly
- pytorch
dependencies:
- python==3.7.10
- pip=20.1.1 # See https://github.com/Azure/MachineLearningNotebooks/issues/1110 - using this specific pip works around ruamel.yaml not found error.
- rdkit==2020.09.1.0
- matplotlib
- numpy==1.19.2
- scikit-learn
- pandas
- seaborn
- tqdm
- typing-extensions
- pytorch=1.10.0=py3.7_cuda11.3_cudnn8.2.0_0
- pip:
- botorch
- gpytorch
- docopt
- dpu-utils>=0.2.13
- tensorflow>=2.4
- tf2-gnn~=2.12.0
- more-itertools
- mysql-connector-python==8.0.17
- pyprojroot
- py-repo-root~=1.1.1
# torch-scatter and friends:
- -f https://pytorch-geometric.com/whl/torch-1.10.0+cu113.html
- torch-scatter
- xlsxwriter
- autorank
- azureml-core
- openpyxl