MARCEL: Molecular Representation and Conformer Ensemble Learning
MARCEL dataset provides 722K+ conformers across 76K+ molecules for drug discovery, catalysis, and molecular …
Chemical-Space
GDB-11: Chemical Universe Database (26.4M Molecules)
A dataset card for the Generated Database 11 (GDB-11), a database of 26.4 million small organic molecules for virtual …
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 …