Merge pull request #1584 from peastman/depends

- 2.7

- 3.5

- 3.6

- 3.7

package:

  name: {{ environ.get('package_name', 'deepchem') }}

  version: "2.1.0"

  version: "2.2.0"

source:

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

    git_tag: 2.1.0

    git_tag: 2.2.0

build:

  number: 0

  run:

    - python {{ python }}

    - pdbfixer ==1.4

    - pdbfixer

    - mdtraj ==1.9.1

    - joblib ==0.11

    - scikit-learn ==0.19.1

    - networkx ==2.1

    - xgboost ==0.6a2

    - pillow ==5.0.0

    - pillow

    - pandas ==0.22.0

    - {{ environ.get('tensorflow_enabled','tensorflow') }} ==1.6.0

    - {{ environ.get('tensorflow_enabled','tensorflow') }} ==1.13.1

    - zlib ==1.2.11

    - requests ==2.18.4

    - simdna ==0.4.2

    - jupyter=1.0.0

    - rdkit ==2017.09.1

    - rdkit

about:

   source activate $envname

fi

conda install -y -q -c omnia pdbfixer=1.4

yes | pip install --upgrade pip

conda install -y -q -c deepchem mdtraj=1.9.1

conda install -y -q -c rdkit rdkit=2017.09.1

conda install -y -q -c conda-forge joblib=0.11 \

conda install -y -q -c deepchem -c rdkit -c conda-forge -c omnia \

    mdtraj=1.9.1 \

    pdbfixer \

    rdkit \

    joblib=0.11 \

    six=1.11.0 \

    scikit-learn=0.19.1 \

    networkx=2.1 \

    pillow=5.0.0 \

    pillow \

    pandas=0.22.0 \

    nose=1.3.7 \

    nose-timer=0.7.0 \