conda.yml

name: paccmann_polymer
channels:
 - https://conda.anaconda.org/rdkit
 - https://conda.anaconda.org/conda-forge
 - https://conda.anaconda.org/pytorch
dependencies:
  - rdkit=2019.03.1
  - python>=3.6,<3.8
  - pip>=19.1
  - pytorch==1.6.0
  - pip:
    - pytoda @ git+https://github.com/PaccMann/paccmann_datasets@0.1.1
    - paccmann_chemistry @ git+https://github.com/PaccMann/paccmann_chemistry@0.0.4
    - numpy>=1.14.3
    - scipy>=1.3.1
    - torch-scatter==2.0.5 -f https://pytorch-geometric.com/whl/torch-1.6.0.html
    - torch-sparse==0.6.7 -f https://pytorch-geometric.com/whl/torch-1.6.0.html
    - torch-cluster==1.5.7 -f https://pytorch-geometric.com/whl/torch-1.6.0.html
    - torch-spline-conv==1.2.0 -f https://pytorch-geometric.com/whl/torch-1.6.0.html
    - torch-geometric==1.6.1
    - matplotlib>=3.1.1
    - mypy>=0.770
    - networkx>=2.5
    - scikit-learn>=0.23.2
    - tensorboard>=1.15.0