Ready to Go

    rm -f $MINICONDA

ENV PATH /miniconda/bin:$PATH

# Install deepchem conda package from omnia

# TODO: Uncomment this when there is a stable release of deepchem.

#RUN conda config --add channels omnia

#RUN conda install --yes deepchem

# Install deepchem with GPU support from github using Tue 14 Mar 2017 git head

# TODO: Get rid of this when there is a stable release of deepchem.

RUN conda update -n base conda

RUN export LANG=en_US.UTF-8 && \

    git clone https://github.com/deepchem/deepchem.git && \

# Clean up

RUN cd deepchem && \

    git clean -fX

# Check that we can import DeepChem

#RUN pip install nose && \

  version: "2.0.0"

source:

    git_url: https://github.com/lilleswing/deepchem.git

    git_url: https://github.com/deepchem/deepchem.git

    git_tag: 2.0.0

build:

    - rdkit ==2017.09.1

test:

  imports:

    - deepchem

about:

  home: https://github.com/deepchem/deepchem

  license: MIT