environment.yml

name: asap-ml-streamlit

channels:
  - conda-forge
  - openeye


dependencies:
  # Base depends
  - python <3.11
  - pip
  - streamlit

  - rdkit
  - pydantic<2.0a0
  - biopython
  - schedule
  - openeye-toolkits

  # ml
  - pytorch
  - pytorch_geometric >=2.5.0
  - pytorch_cluster
  - pytorch_scatter
  - pytorch_sparse
  - numpy
  - h5py
  - e3nn
  - dgl
  - dgllife
  - pooch
  - mtenn >=0.5.1
  - wandb
  - semver

  # other asapdiscovery deps
  - distributed
  - dask
  - netifaces
  - boto3
  - pandas

  - pytest



    # Pip-only installs
  - pip:
    - git+https://github.com/choderalab/asapdiscovery@main#egg=asapdiscovery-alchemy&subdirectory=asapdiscovery-alchemy
    - git+https://github.com/choderalab/asapdiscovery@main#egg=asapdiscovery-data&subdirectory=asapdiscovery-data
    - git+https://github.com/choderalab/asapdiscovery@main#egg=asapdiscovery-modeling&subdirectory=asapdiscovery-modeling
    - git+https://github.com/choderalab/asapdiscovery@main#egg=asapdiscovery-docking&subdirectory=asapdiscovery-docking
    - git+https://github.com/choderalab/asapdiscovery@main#egg=asapdiscovery-ml&subdirectory=asapdiscovery-ml
    - streamlit-ketcher