Add Dockerfile

FROM nvidia/cuda

# Install miniconda

RUN apt-get update && apt-get install -y wget

RUN MINICONDA="Miniconda2-latest-Linux-x86_64.sh" && \

    wget --quiet https://repo.continuum.io/miniconda/$MINICONDA && \

    bash $MINICONDA -b -p /miniconda && \

    rm -f $MINICONDA

ENV PATH /miniconda/bin:$PATH

# Add omnia

RUN conda config --add channels omnia

# Install deepchem

RUN conda install --yes deepchem