MolBar: A Molecular Identifier for Inorganic and Organic Molecules with Full Support of Stereoisomerism
Nils van Staalduinen,
Christoph Bannwarth
Abstract:Before a new molecular structure is registered to a chemical structure database, a duplicate check is essential to ensure the integrity of the database. The Simplified Molecular Input Line Entry Specification (SMILES) and the International Chemical Identifier (InChI) stand out as widely used molecular identifiers for these checks. Notable limitations arise when dealing with molecules from inorganic chemistry or structures characterized by non-central stereochemistry. When the stereoinformation needs to be assi… Show more
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