Page Comparison

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1. Download the materials from the gist below, either from the “Download ZIP” button or through git clone https://gist.github.com/2860cf864ed1658ceec466bfb599e3fe.git

2. Extract the ZIP file, if used, and change directory into the appropriate directory

3. Create a temporary Conda environment in the working directory: conda env create --prefix ./env-bespoke --file environment.yml. If you have access to an OpenEye license, you may want to uncomment the relevant lines in both environment files to speed up some calculations.

4. Activate the new environment: conda activate ./env-bespoke

5. Create the secondary environment: mamba env create --prefix ./env-toolkit --file env-toolkit.yml

6. Run the notebook from the temporary environment: jupyter lab bespokefit.ipynb

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