UnidentifiedHidden/hexopyranose_stereoisomers

Hexopyranose Stereoisomers — DFT-Optimized Geometries This dataset contains DFT-optimized 3D geometries for all 32 stereoisomers of hexopyranose (OCC1OC(O)C(O)C(O)C1O), a six-membered sugar ring with 5 stereocenters. It is designed for benchmarking molecular embedding methods that require fine stereochemical discrimination, such as the Coulomb Matrix and Bag of Bonds representations. Background Hexopyranose has 5 stereocenters, yielding 2⁵ = 32 possible… See the full description on the dataset page: https://huggingface.co/datasets/UnidentifiedHidden/hexopyranose_stereoisomers.