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Dockerfile
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FROM pytorch/pytorch:1.8.1-cuda11.1-cudnn8-devel
RUN apt-get update
RUN apt-get install -y git
RUN conda install -y tqdm
RUN conda install -y -c conda-forge neptune-client
RUN conda install -y -c conda-forge rdkit
RUN pip install pytorch-lightning
RUN pip install torch-scatter -f https://pytorch-geometric.com/whl/torch-1.8.1+cu111.html
RUN pip install torch-sparse -f https://pytorch-geometric.com/whl/torch-1.8.1+cu111.html
RUN pip install torch-cluster -f https://pytorch-geometric.com/whl/torch-1.8.1+cu111.html
RUN pip install torch-spline-conv -f https://pytorch-geometric.com/whl/torch-1.8.1+cu111.html
RUN pip install torch-geometric
RUN conda install botorch -c pytorch -c gpytorch
RUN pip install neptune-client[pytorch-lightning]
RUN pip install tokenizers
RUN pip install cython
RUN pip install molsets
ENV NEPTUNE_API_TOKEN "eyJhcGlfYWRkcmVzcyI6Imh0dHBzOi8vYXBwLm5lcHR1bmUuYWkiLCJhcGlfdXJsIjoiaHR0cHM6Ly9hcHAubmVwdHVuZS5haSIsImFwaV9rZXkiOiIyNjdkMDIxZi1lZDkwLTQ0ZDAtODg5Yi03ZTdjNThhYTdjMmQifQ=="