OpenEye Scientific Software , 9 Bisbee Court Suite D, Santa Fe, New Mexico 87508, USA.
J Chem Inf Model. 2012 May 25;52(5):1124-31. doi: 10.1021/ci3000419. Epub 2012 Apr 18.
We propose a new, robust benchmark, called Percentage Round Tripping of Canonical Isomeric SMILES (%RTCS), for assessing the ability of chemical nomenclature software to convert chemical structures to names and chemical names to structures. The benchmark is based on a string comparison between canonical isomeric SMILES generated from the original structure and the resultant structure from round tripping. Using the latest version of the OpenEye chemical nomenclature toolkit, Lexichem v2.1.0, we report %RTCS values of over 92% on average for a variety of challenging compound collections.
我们提出了一个新的、稳健的基准，称为规范同异位 SMILES 的百分比往返 (%RTCS)，用于评估化学命名软件将化学结构转换为名称和化学名称转换为结构的能力。该基准基于从原始结构生成的规范同异位 SMILES 与往返生成的结构之间的字符串比较。使用最新版本的 OpenEye 化学命名工具包 Lexichem v2.1.0，我们报告了各种具有挑战性的化合物集合的平均超过 92%的 %RTCS 值。
