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