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Verlagsausgabe
DOI: 10.5445/IR/1000085689
Veröffentlicht am 04.09.2018

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

Kotov, Serhii; Tremouilhac, Pierre; Jung, Nicole; Bräse, Stefan

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.


Zugehörige Institution(en) am KIT Institut für Organische Chemie (IOC)
Institut für Toxikologie und Genetik (ITG)
Publikationstyp Zeitschriftenaufsatz
Jahr 2018
Sprache Englisch
Identifikator ISSN: 1758-2946
URN: urn:nbn:de:swb:90-856891
KITopen-ID: 1000085689
HGF-Programm 47.01.01 (POF III, LK 01)
Erschienen in Journal of cheminformatics
Band 10
Heft 1
Seiten Article: 38
Bemerkung zur Veröffentlichung Gefördert durch den KIT-Publikationsfonds
Vorab online veröffentlicht am 13.08.2018
Schlagworte Molecule editor; Electronic Lab Journal; Open Source software; Ruby on Rails; JavaScript; Solid supports
Nachgewiesen in Scopus
Web of Science
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