| 摘要 |
Embodiments of the present invention provide 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. Embodiments of the present invention can receive an input representation of a structure of a compound, neutralize acidic and basic atoms in the structure, remove chiral specifications associated with invertible and proto-invertible centers of the structure, and identify various neutral protomers of the compound based on tautomeric transforms applied based upon heuristic rules or other means to assess the plausibility of protomers or based upon any other set of rules. The neutral protomers can be canonically ranked and one of the neutral protomers can be selected as a canonically unique protomer for the compound. By generating a representation of the canonically unique protomer, the compound itself can be represented and identified in a canonically unique manner. |
