conda_dogae_gpu.yml

name: dogae_py3.7_pt1.4
channels:
  - rdkit
  - pytorch
  - defaults
dependencies:
  - python=3.7
  - pip=20.0.2
  - numpy=1.18.1
  - cudatoolkit=10.1
  - ignite=0.3.0
  - ipython=7.11.1
  - jsonschema=3.2.0
  - jupyter=1.0.0
  - jupyterlab=1.2.6
  - networkx=2.4
  - pytorch=1.4.0
  - rdkit=2020.03.1.0
  - torchtext=0.5.0
  - torchvision=0.5.0
  - tqdm=4.42.0
  - matplotlib
  - pytest=6.1.2
  - pip:
    - protobuf==3.14
    - docopt==0.6.2
    - keras==2.3.1
    - fcd==1.1
    - h5py==2.10.0
    - guacamol==0.5.2
    - ipdb==0.13.2
    - multiset==2.1.1
    - tabulate==0.8.7
    - tensorboard==2.1.0
    - tensorflow==2.0
    - scikit-learn==0.22
    - jug==2.0.0
    - lazy==1.4
    - git+https://github.com/PatWalters/rd_filters.git@451d5cf92ac630df11851bce2dde98609967e5b4