ZINC-22: Multi-Billion Scale Database
ZINC-22 dataset provides 37+ billion make-on-demand molecules for virtual screening and modern drug discovery.
Datasets
Dataset cards for computational chemistry benchmarks. Covers molecular property prediction, conformer generation, and reaction datasets.
MARCEL: Molecular Representation & Conformers
MARCEL dataset provides 722K+ conformers across 76K+ molecules for drug discovery, catalysis, and molecular …
GEOM: Energy-Annotated Molecular Conformations
Dataset card for GEOM, providing energy-annotated molecular conformations generated via CREST/xTB and refined with DFT …
GDB-11: Chemical Universe Database (26.4M Molecules)
GDB-11 systematically enumerates 26.4M small organic molecules (up to 11 atoms of C, N, O, F) for virtual screening and …
GDB-13: Chemical Universe Database (970M Molecules)
A dataset card for the Generated Database 13 (GDB-13), a database of nearly 1 billion small organic molecules for …
GDB-17: Chemical Universe Database (166B Molecules)
Dataset card for GDB-17, containing 166 billion small organic molecules representing the largest enumerated chemical …