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edbo
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Experimental Design via Bayesian Optimization
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README.md
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edbo
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# edbo Experimental Design via Bayesian Optimization: *edbo* is a practical implementation of Bayesian optimization for chemical synthesis. **Reference:** Shields, Benjamin J.; Stevens, Jason; Li, Jun; Parasram, Marvin; Damani, Farhan, Janey, Jacob; Adams, Ryan P.; Doyle, Abigail G. "Bayesian Reaction Optimization as A Tool for Chemical Synthesis" Manuscript Accepted. **Documentation:** https://b-shields.github.io/edbo/index.html ## Installation (0) Create anaconda environment ``` conda create --name edbo python=3.7.5 ``` (1) Install rdkit, Mordred, and PyTorch ``` conda activate edbo conda install -c rdkit rdkit conda install -c rdkit -c mordred-descriptor mordred conda install -c pytorch pytorch=1.3.1 ``` (2) Install EDBO ``` pip install edbo ``` ### Running Notebooks ``` conda install jupyterlab ```
