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Dockerfile
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FROM nvidia/cuda:9.0-cudnn7-runtime-ubuntu16.04
RUN apt-get update && apt-get install -y --no-install-recommends \
build-essential \
cmake ca-certificates \
libglib2.0-0 libxext6 libsm6 libxrender1 \
wget \
curl \
bash \
bzip2 \
git \
&& \
apt-get clean && \
rm -rf /var/lib/apt/lists/*
# MiniConda
RUN curl -LO --silent https://repo.continuum.io/miniconda/Miniconda3-4.5.11-Linux-x86_64.sh && \
bash Miniconda3-4.5.11-Linux-x86_64.sh -p /miniconda -b && \
rm Miniconda3-4.5.11-Linux-x86_64.sh
ENV PATH=/miniconda/bin:${PATH}
# RDKit
RUN conda install -y -q -c rdkit rdkit=2018.09.1.0
# python deps
COPY requirements.txt /tmp
RUN pip install --upgrade pip
RUN pip install --no-cache-dir -r /tmp/requirements.txt
# Add the source code
RUN mkdir -p /app
ADD . /app
# Launch inside the folder
WORKDIR /app/