coleygroup'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"
dl-chem-101-stripped
A fork of `dl-chem-101` stripped of comments and docstrings for an exercise in adding documentation.
bio_orthogonal_click_reactions
The code and data associated to the project on screening for new bio-orthogonal click reactions
aspire-context
context recommendation for ASPIRE project
dipolar_cycloaddition_dataset
The code and data associated to the 1,3-dipolar cycloaddition reaction project
chemprop
Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.
Language:PythonMIT000
enzyme-datasets
Enzyme datasets used to benchmark enzyme-substrate promiscuity models
Language:Python000