openff-toolkit/devtools/conda-envs/rdkit-examples.yaml at 4be052cfb765d5e9b89a5b40399591c90611a335 · openforcefield/openff-toolkit · GitHub

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name: rdkit-examples
channels:
  - conda-forge
dependencies:
    # Base depends
  - python
  - packaging
  - numpy
  - networkx
  - cachetools
  # https://github.com/openforcefield/openff-toolkit/issues/2150
  - xmltodict <=1.0.2
  - python-constraint
  - openmm >=7.6
  - openff-forcefields >=2023.11
  - openff-amber-ff-ports >=0.0.3
  - openff-units
  - openff-interchange-base >=0.5
  - openff-nagl-base >=0.4.0
  - openff-nagl-models >=0.3.0
  - typing_extensions
  - nglview
    # Toolkit-specific
  - ambertools
    # https://github.com/rdkit/rdkit/issues/7221 and https://github.com/rdkit/rdkit/issues/7583
  - rdkit =2024
    # Test-only/optional/dev/typing/examples
  - pytest =8
  - pytest-xdist
  - pytest-rerunfailures
  - pytest-timeout
  - pyyaml
  - toml
  - bson
  - msgpack-python
  - qcelemental
  - qcportal >=0.50
  - qcengine
  - nbval
  - mdtraj
  - pdbfixer
  - openmmforcefields >=0.11.2
  - gromacs >=2023.3