A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discovery.
created at April 22, 2021, 2:09 a.m.
A curated list of resources for machine learning for small-molecule drug discovery
created at Dec. 22, 2021, 2:33 p.m.
OCE is the first infinitely composable library for reproducibly implementing SOTA molecular property prediction/QSAR techniques.
created at Aug. 24, 2022, 3:52 a.m.
We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.
created at Dec. 10, 2022, 1:41 p.m.