Title |
Chemotion-ELN part 2: adaption of an embedded Ketcher editor to advanced research applications
|
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Published in |
Journal of Cheminformatics, August 2018
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DOI | 10.1186/s13321-018-0292-9 |
Pubmed ID | |
Authors |
Serhii Kotov, Pierre Tremouilhac, Nicole Jung, Stefan Bräse |
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. |
X Demographics
Geographical breakdown
Country | Count | As % |
---|---|---|
United States | 7 | 19% |
United Kingdom | 6 | 17% |
Germany | 3 | 8% |
Australia | 2 | 6% |
South Africa | 1 | 3% |
Switzerland | 1 | 3% |
Poland | 1 | 3% |
Korea, Republic of | 1 | 3% |
Netherlands | 1 | 3% |
Other | 3 | 8% |
Unknown | 10 | 28% |
Demographic breakdown
Type | Count | As % |
---|---|---|
Scientists | 17 | 47% |
Members of the public | 16 | 44% |
Science communicators (journalists, bloggers, editors) | 3 | 8% |
Mendeley readers
Geographical breakdown
Country | Count | As % |
---|---|---|
Unknown | 9 | 100% |
Demographic breakdown
Readers by professional status | Count | As % |
---|---|---|
Researcher | 3 | 33% |
Student > Master | 2 | 22% |
Unspecified | 1 | 11% |
Unknown | 3 | 33% |
Readers by discipline | Count | As % |
---|---|---|
Chemistry | 2 | 22% |
Unspecified | 1 | 11% |
Chemical Engineering | 1 | 11% |
Pharmacology, Toxicology and Pharmaceutical Science | 1 | 11% |
Engineering | 1 | 11% |
Other | 0 | 0% |
Unknown | 3 | 33% |