Kotov Serhii, Tremouilhac Pierre, Jung Nicole, Bräse Stefan
Institute of Toxicology and Genetics, Karlsruhe Institute of Technology, Hermann-von-Helmholtz-Platz 1, 76344, Eggenstein-Leopoldshafen, Germany.
, Nürnberg, Germany.
J Cheminform. 2018 Aug 13;10(1):38. doi: 10.1186/s13321-018-0292-9.
The Ketcher editor, available as an Open Source software package for drawing chemical structures, has been expanded to include several features that allow storage, management and application of templates, as well as the use of symbols for a planning and processing of solid phase synthesis. In addition, tools for the drawing of coordinative bonds to represent e.g. organometallic compounds were added. The editor has been implemented into an Electronic Lab Notebook (ELN) application which enables the use of the Ketcher editor for advanced operations in chemistry research. The developments of the ELN-integrated Ketcher (ketcher-rails) support the retrieval of identifiers and structure-related information from external databases and the molecule-based calculation of analytical values. The reworked editor can be used to generate molecular structures in reaction templates and to generate syntheses plans.
Ketcher编辑器作为一个用于绘制化学结构的开源软件包，已得到扩展，包含了若干允许模板存储、管理和应用的功能，以及用于固相合成规划和处理的符号使用。此外，还添加了用于绘制配位键以表示例如有机金属化合物的工具。该编辑器已集成到电子实验室笔记本（ELN）应用程序中，使得在化学研究的高级操作中能够使用Ketcher编辑器。集成到ELN中的Ketcher（ketcher-rails）的开发支持从外部数据库检索标识符和与结构相关的信息，以及基于分子的分析值计算。经过重新设计的编辑器可用于在反应模板中生成分子结构并生成合成计划。
