本頁只刊出中文翻譯與中文說明；英文原文請見下方原文連結。
原文連結
論文資訊
- 類型：已發表論文
- 日期：2014-11-28
摘要
Chemical reactions are rearrangements of chemical bonds. Each atom in an educt molecule thus appears again in a specific position of one of the reaction products. This bijection between educt and product atoms is not reported by chemical reaction databases, however, so that the "Atom Mapping Problem" of finding this bijection is left as an important 計算 task for many practical applications in 計算 chemistry and systems biology. Elementary chemical reactions feature a cyclic imaginary transition state (ITS) that imposes additional restrictions on the bijection between educt and product atoms that are not taken into account by previous approaches. We demonstrate that Constraint Programming is well-suited to solving the Atom Mapping Problem in this setting. The performance of our approach is eva
※ 此為已發表論文，全文需透過期刊付費取得