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Dockerfile
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# docker build --rm -f Dockerfile -t externelly/diffdock:latest .
FROM nvidia/cuda:11.3.1-cudnn8-devel-ubuntu18.04
LABEL maintainer="externelly"
RUN apt-get update -y && apt-get install -y wget libxml2 cuda-minimal-build-11-3 libcusparse-dev-11-3 libcublas-dev-11-3 libcusolver-dev-11-3 git
RUN wget -P /tmp \
"https://github.com/conda-forge/miniforge/releases/download/23.3.1-1/Miniforge3-Linux-x86_64.sh" \
&& bash /tmp/Miniforge3-Linux-x86_64.sh -b -p /opt/conda \
&& rm /tmp/Miniforge3-Linux-x86_64.sh
ENV PATH /opt/conda/bin:$PATH
RUN apt-get update -y && apt-get install -y wget curl git tar bzip2 unzip && rm -rf /var/lib/apt/lists/*
RUN pip install torch==1.13.1+cu117 torchvision==0.14.1+cu117 torchaudio==0.13.1 --extra-index-url https://download.pytorch.org/whl/cu117 && \
git clone https://github.com/gcorso/DiffDock.git && \
cd DiffDock/ && \
sed -i -e 's/\[esmfold\]//g' requirements.txt && \
pip install -r requirements.txt && \
pip install pyyaml==6.0.1
# Download pre-trained DiffDock and ESM models. Ignore python script error.
# https://stackoverflow.com/questions/30716937/dockerfile-build-possible-to-ignore-error
RUN cd /DiffDock && \
python -m inference ; exit 0
WORKDIR /DiffDock