Add Paddlehelix Dockerfile

Paddlehelix/1.0.1a/Dockerfile

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+# Use an official Miniconda image as the base
+FROM continuumio/miniconda3
+
+# Set working directory in the container
+WORKDIR /app
+
+# Labels
+LABEL base_image="continuumio/miniconda3"
+LABEL version="1"
+LABEL software="PaddleHelix"
+LABEL software.version="1.0.1"
+LABEL about.summary="A machine-learning-based bio-computing framework"
+LABEL about.home="https://github.com/PaddlePaddle/PaddleHelix"
+LABEL about.documentation="https://paddlehelix.readthedocs.io/en/dev/"
+LABEL about.license_file="https://github.com/PaddlePaddle/PaddleHelix/blob/dev/LICENSE"
+LABEL about.license="Apache-2.0"
+LABEL extra.identifiers.biotools="paddlehelix"
+LABEL about.tags="Bioinformatics"
+
+# Create a new conda environment with Python 3.7
+RUN conda create -n paddlehelix python=3.7 -y
+
+# Use the conda environment
+SHELL ["conda", "run", "-n", "paddlehelix", "/bin/bash", "-c"]
+
+# Install rdkit
+RUN conda install -c conda-forge rdkit -y
+
+# Install paddlepaddle (GPU version)
+RUN pip install paddlepaddle-GPU==2.1.0
+
+# Install scikit-learn and other potential dependencies
+RUN pip install scikit-learn numpy pandas
+
+# Install pgl
+RUN pip install pgl
+
+# Set environment variable to allow deprecated sklearn package
+ENV SKLEARN_ALLOW_DEPRECATED_SKLEARN_PACKAGE_INSTALL=True
+
+# Install PaddleHelix
+RUN pip install paddlehelix==1.0.1
+
+# Default command to run
+CMD ["python"]