se3transformers demo

DGLPyTorch/DrugDiscovery/SE3Transformer/Dockerfile.dgl_jupyter

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+# "Copyright Advanced Micro Devices, Inc.
+# Licensed under the Apache License Version 2.0"
+
+#############################################################################
+ARG BASE_IMAGE=rocm/dgl:latest
+FROM ${BASE_IMAGE} AS dgl
+
+SHELL ["/bin/bash", "--login", "-c"]
+ENV DGL_SRC_DIR="/src/dgl"
+ENV DEEP_LEARNING_EXAMPLES="/src/DeepLearningExamples"
+
+# Set the default command to an interactive bash shell.
+COPY . ${DEEP_LEARNING_EXAMPLES}
+
+WORKDIR ${DEEP_LEARNING_EXAMPLES}
+RUN pip install -r requirements.txt && pip install -e .
+ENV LD_LIBRARY_PATH="/src/dgl/build/:${LD_LIBRARY_PATH}"
+
+
+RUN pip install jupyter jupyterlab plotly torchinfo rdkit py3Dmol
+# Run JupyterLab
+CMD ["jupyter", "lab", "--ip=0.0.0.0", "--port=8888", "--no-browser", "--allow-root"]