Coley Research Group @ MIT's repositories
pyscreener
pythonic interface to virtual screening software
polymer-chemprop
Message Passing Neural Networks for Molecule Property Prediction
polymer-chemprop-data
Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"
bio_orthogonal_click_reactions
The code and data associated to the project on screening for new bio-orthogonal click reactions
dl-chem-101-stripped
A fork of `dl-chem-101` stripped of comments and docstrings for an exercise in adding documentation.
aspire-context
context recommendation for ASPIRE project
dipolar_cycloaddition_dataset
The code and data associated to the 1,3-dipolar cycloaddition reaction project
virtual_flask
Software associated with Automated Invention of MCRs paper
chemprop
Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.
coleygroup.github.io
Coley Research Group website
enzyme-datasets
Enzyme datasets used to benchmark enzyme-substrate promiscuity models