ScopeBO

A scope selection tool for organic chemistry that balances scope performance and substrate similarity. Check out our preprint for more information!

• Get scope substrate suggestions

• Generate molecular features and the search space input for the algorithm

• Visualize the scope selections on a UMAP

• SHAP feature analysis

• Predictive modeling for unseen substrates outside of the scope

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Installation:

(1) Install Anaconda or Miniconda.

(2) Download this repository.

(3) Open the terminal in the ScopeBO folder (containing the file "environment.yml").

(4) Run the following command to install the environment:

conda env create -f environment.yml

(5) Activate the environment by running the following command:

conda activate scope_bo

(6) Launch Juypter Notebook by running the following command:

jupyter notebook

Open the file "ScopeBO_example.ipynb" in the folder "Examples" to see a usage example.

See the file "installation_instructions.txt" for more detailed instructions.

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Notes

• See the supporting information of our publication for detailed recommendations regarding search space curation, featurization, etc.

• The folder "Data" contains all publication data.