/edboplus

EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.

Primary LanguagePythonMIT LicenseMIT

EDBO+. Bayesian reaction optimization as a tool for chemical synthesis

WebApp: https://www.edbowebapp.com

Reference: Garrido Torres, Jose A.; Lau, Sii Hong; Anchuri, Pranay; Stevens, Jason M.; Tabora, Jose E.; Li, Jun; Borovika, Alina; Adams, Ryan P.; Doyle, Abigail G. "A Multi-Objective Active Learning Platform and Web App for Reaction Optimization".

DOI:

10.26434/chemrxiv-2022-cljcp

10.1021/jacs.2c08592

Links: ChemRxiv, JACS



Installation:


(1) Create anaconda environment:

conda create --name edbo_env python=3.8

(2) Activate conda environment:

conda activate edbo_env

(3) Install EDBO+ dependencies:

pip install -e .


Note: to run the notebook tutorials install JupyterLab

conda install jupyterlab