Reproducibility archive for "Are scaffold placement and warhead placement the same achievement? Ligand RMSD and covalent geometry are independent axes in co-folding predictions"
Data and code for a cutoff-controlled benchmark of 26 cysteine-targeted covalent protein–ligand complexes, all X-ray structures at 1.1–1.82 Å released after the Chai-1 training cutoff of 30 September 2021. Three predictors are scored on identical inputs: co-folding (Chai-1 v0.6.1), blind docking (smina, Vina scoring) a...