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  • 标题:Chemotion-ELN part 2: adaption of an embedded Ketcher editor to advanced research applications
  • 本地全文:下载
  • 作者:Serhii Kotov ; Pierre Tremouilhac ; Nicole Jung
  • 期刊名称:Journal of Cheminformatics
  • 印刷版ISSN:1758-2946
  • 电子版ISSN:1758-2946
  • 出版年度:2018
  • 卷号:10
  • 期号:1
  • 页码:38
  • DOI:10.1186/s13321-018-0292-9
  • 语种:English
  • 出版社:BioMed Central
  • 摘要: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.
  • 关键词:Molecule editor ; Electronic Lab Journal ; Open Source software ; Ruby on Rails ; JavaScript ; Solid supports
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