4 projects
mol-ga
Simple genetic algorithms for 2D molecular design.
dockstring
Package for easy ligand preparation and docking with AutoDock Vina against a highly-curated selection of 58 protein targets. One of the three components of the DOCKSTRING bundle (package, dataset, and benchmark tasks).
syntheseus-retro-star-benchmark
Syntheseus wrapper for retro* benchmark.
syntheseus-paroutes
Syntheseus wrapper for PaRoutes benchmark.
