METHOD FOR PROVIDING A CANONICAL STRUCTURAL REPRESENTATION

摘要

A system and method for representing chemical compounds in a canonical manner that enables one to associate multiple structures, including proto-stereomers, with a compound. The system and method comprising receiving an input representation of a structure of a compound (302), neutralize acidic and basic atoms in the structure (312), remove chiral specifications associated with invertible and proto-invertible centers of the structure (315), and identify various neutral protomers (316) of the compound based on tautomeric transforms applied based upon heuristic rules or any set of rules. The neutral protomers can be canonically ranked (318) and one of the neutral protomers can be selected as a canonically unique protomer for the compound (320).