Chemotion-ELN part 2: adaption of an embedded Ketcher editor to advanced research applications | Journal of Cheminformatics | Full Text

Chemotion-ELN part 2: adaption of an embedded Ketcher editor to advanced research applications | Journal of Cheminformatics | Full Text

Chemotion-ELN part 2: adaption of an embedded Ketcher editor to advanced research applications

• Serhii Kotov,
• Pierre Tremouilhac,
• Nicole JungEmail authorView ORCID ID profile and
• Stefan BräseEmail author

Journal of Cheminformatics201810:38

https://doi.org/10.1186/s13321-018-0292-9

©  The Author(s) 2018

• Received: 17 November 2017
• Accepted: 1 August 2018
• Published: 13 August 2018

Abstract

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.

Keywords

• Molecule editor
• Electronic Lab Journal
• Open Source software
• Ruby on Rails
• JavaScript
• Solid supports