DEVELOP_env.yml

name: DEVELOP_env
channels:
  - conda-forge
  - anaconda
  - rdkit
  - defaults
dependencies:
  - atomicwrites
  - attrs
  - boost=1.67
  - bzip2
  - c-ares
  - certifi
  - cudatoolkit=9.2
  - cupti
  - cython
  - docopt
  - icu
  - importlib_metadata
  - libboost=1.67
  - libedit
  - libffi
  - libgcc-ng
  - libprotobuf
  - mkl_fft
  - mkl_random
  - more-itertools
  - ncurses
  - numpy=1.15.4
  - numpy-base=1.15.4
  - openssl
  - packaging
  - pip=19.2.3
  - pluggy
  - py
  - py-boost=1.67
  - pyparsing
  - pytest
  - python=3.7.4
  - readline
  - setuptools
  - six
  - sqlite
  - tk
  - wcwidth
  - wheel
  - xz
  - zipp
  - zlib
  - absl-py
  - astor
  - blas
  - ca-certificates
  - cairo
  - cudnn
  - fontconfig
  - freetype
  - gast
  - glib
  - google-pasta
  - grpcio
  - h5py
  - hdf5
  - intel-openmp
  - keras-applications
  - keras-preprocessing
  - libgfortran-ng
  - libpng
  - libstdcxx-ng
  - libtiff
  - libuuid
  - libxcb
  - libxml2
  - markdown
  - mkl
  - olefile
  - pandas
  - pcre
  - pillow
  - pixman
  - protobuf
  - python-dateutil
  - pytz
  - scikit-learn
  - scipy
  - tensorboard=1.14.0
  - tensorflow=1.14.0
  - tensorflow-base=1.14.0
  - tensorflow-estimator=1.14.0
  - tensorflow-gpu=1.14.0
  - typing
  - rdkit=2019.03
  - pip:
    - molgrid==0.2.1
    - pyquaternion==0.9.9