Mirror-Image Molecules - Can Algorithms Tell Them Apart

Archived study

Compares molecular fingerprints for enantiomer pairs with chirality enabled and disabled. Follow-up checks examine how SMILES, InChI reconstruction, tautomer choice, and stereochemistry handling affect similarity.

Interpretation and limits

Representation choices change fingerprints without necessarily changing the handedness assignment. A similarity score does not establish equal biological effects or replace experimental evidence.

Package and provenance

The original .science export and matching poster are preserved byte-for-byte from the upstream case. The package contains the conversation, session metadata, and the resources inventoried in its internal manifest. This introduction summarizes the archived record; the research, external sources, and model evaluations were not rerun for this import.