KnathanM's Stars
xiaoruiDong/RDMC
Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
JacksonBurns/fastprop
Fast Molecular Property Prediction with mordredcommunity
bp-kelley/descriptastorus
Descriptor computation(chemistry) and (optional) storage for machine learning
JacksonBurns/astartes
Better Data Splits for Machine Learning
chemprop/chemprop
Message Passing Neural Networks for Molecule Property Prediction