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openkinome / kinoml

Structure-informed machine learning for kinase modeling
https://openkinome.org/kinoml/
MIT License
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kinoml installation #24

Closed t-kimber closed 3 years ago

t-kimber commented 4 years ago
  1. Create conda environment using the yaml file conda env create --file devtools/conda-envs/test_env.yaml
  2. Activate conda environment conda activate test
  3. Install kinoml pip install -e . --no-deps

If, while running the example notebook (see kinoml/examples/ChEMBL.ipynb), the following error occurs: AttributeError: 'Molecule' object has no attribute 'components' in terminal, execute: pip install https://github.com/openforcefield/openforcefield/archive/toolkit-inheritance.zip --no-deps

jaimergp commented 4 years ago

Ideally, force remove openforcefield first:

conda remove --force openforcefield
pip install -U https://github.com/openforcefield/openforcefield/archive/toolkit-inheritance.zip --no-deps