Pin All deps

conda create -y --name $envname python=$python_version

source activate $envname

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

conda install -y -q -c rdkit rdkit

conda install -y -q -c rdkit rdkit=2017.03.3

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

conda install -y -q -c conda-forge six

conda install -y -q -c conda-forge mdtraj

conda install -y -q -c conda-forge six=1.10.0

conda install -y -q -c conda-forge mdtraj=1.8.0

conda install -y -q -c conda-forge scikit-learn=0.18.1

conda install -y -q -c conda-forge setuptools

conda install -y -q -c conda-forge setuptools=36.2.2

conda install -y -q -c conda-forge keras=1.2.2

conda install -y -q -c conda-forge networkx=1.11

conda install -y -q -c conda-forge xgboost=0.6a2