StereoGenSf Healthcare-48: Boltzmann-Weighted Stereochemical Landscapes of Clinically Important Small Molecules and Mini-Peptides

This dataset discloses stereochemical landscape records for 48 clinically important small molecules and approved mini-peptides, generated with the StereoGenSf landscape engine (a product of KaiGenesis Labs). Each SDF record contains a canonical 3D reference structure, pharmacological annotation (targets, indications, typical methods, adjacent compounds), the exact symmetry-corrected count of stereochemical states (Burnside/Pólya enumeration over the molecular automorphism group), a Boltzmann-weighted state distribution with dominant-state assignments and model energies, graph-spectral descriptors of the molecular and stereocenter-adjacency graphs, and MMFF/UFF conformer energies. The complete enumerated stereochemical state space for each molecule — spanning every tetrahedral stereocenter and every stereogenic double bond — is committed to by a per-molecule state index (idx/*.states.idx): a sorted list of 64-bit SHA-256 prefixes of each enumerated isomeric SMILES. Any candidate stereoisomer's membership in a molecule's disclosed state space can be independently verified by hashing its isomeric SMILES and testing membership in the corresponding index. The digest of each sorted index is recorded on the SDF record (KG_INDEX_SHA256). File integrity is anchored by MANIFEST.sha256 (all files) and per-record KG_RECORD_SHA256. This dataset is published as a defensive disclosure. It does not teach the computational methods used to produce it; the internal model is proprietary to KaiGenesis Labs. Canonical structures originate from public records (PubChem). Prior art, IP, and patents of known molecules belong to their respective holders.