Chemotion-ELN part 2: adaption of an embedded Ketcher editor to advanced research applications
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....
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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BMC
2018-08-01
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| Series: | Journal of Cheminformatics |
| Subjects: | |
| Online Access: | http://link.springer.com/article/10.1186/s13321-018-0292-9 |
| _version_ | 1828178451968819200 |
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| author | Serhii Kotov Pierre Tremouilhac Nicole Jung Stefan Bräse |
| author_facet | Serhii Kotov Pierre Tremouilhac Nicole Jung Stefan Bräse |
| author_sort | Serhii Kotov |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-04-12T05:16:18Z |
| format | Article |
| id | doaj.art-b5aaa347001f4ea08e8ee833ca329be0 |
| institution | Directory Open Access Journal |
| issn | 1758-2946 |
| language | English |
| last_indexed | 2024-04-12T05:16:18Z |
| publishDate | 2018-08-01 |
| publisher | BMC |
| record_format | Article |
| series | Journal of Cheminformatics |
| spelling | doaj.art-b5aaa347001f4ea08e8ee833ca329be02022-12-22T03:46:37ZengBMCJournal of Cheminformatics1758-29462018-08-011011810.1186/s13321-018-0292-9Chemotion-ELN part 2: adaption of an embedded Ketcher editor to advanced research applicationsSerhii Kotov0Pierre Tremouilhac1Nicole Jung2Stefan Bräse3Institute of Toxicology and Genetics, Karlsruhe Institute of TechnologyInstitute of Toxicology and Genetics, Karlsruhe Institute of TechnologyInstitute of Toxicology and Genetics, Karlsruhe Institute of TechnologyInstitute of Toxicology and Genetics, Karlsruhe Institute of TechnologyAbstract 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.http://link.springer.com/article/10.1186/s13321-018-0292-9Molecule editorElectronic Lab JournalOpen Source softwareRuby on RailsJavaScriptSolid supports |
| spellingShingle | Serhii Kotov Pierre Tremouilhac Nicole Jung Stefan Bräse Chemotion-ELN part 2: adaption of an embedded Ketcher editor to advanced research applications Journal of Cheminformatics Molecule editor Electronic Lab Journal Open Source software Ruby on Rails JavaScript Solid supports |
| title | Chemotion-ELN part 2: adaption of an embedded Ketcher editor to advanced research applications |
| title_full | Chemotion-ELN part 2: adaption of an embedded Ketcher editor to advanced research applications |
| title_fullStr | Chemotion-ELN part 2: adaption of an embedded Ketcher editor to advanced research applications |
| title_full_unstemmed | Chemotion-ELN part 2: adaption of an embedded Ketcher editor to advanced research applications |
| title_short | Chemotion-ELN part 2: adaption of an embedded Ketcher editor to advanced research applications |
| title_sort | chemotion eln part 2 adaption of an embedded ketcher editor to advanced research applications |
| topic | Molecule editor Electronic Lab Journal Open Source software Ruby on Rails JavaScript Solid supports |
| url | http://link.springer.com/article/10.1186/s13321-018-0292-9 |
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