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Macro: Provide save/open ket and molv3000 ketcher API for macromolecules #3531

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rrodionov91 opened this issue Nov 2, 2023 · 1 comment · Fixed by #3637
Closed
10 tasks done

Macro: Provide save/open ket and molv3000 ketcher API for macromolecules #3531

rrodionov91 opened this issue Nov 2, 2023 · 1 comment · Fixed by #3637
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@Nitvex
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feature request Macromolecules
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Macromolecules Mi...

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@rrodionov91
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rrodionov91 commented Nov 2, 2023 •
edited by AlexeyGirin
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Background
It needs to have an ability to save/open ket and molv3000 files through ketcher API. It should be available in global "ketcher" variable similar as for micromolecules.

The following API methods should be changed/implemented:

  • Implement getKet for Macromolecules
  • Implement getMol for Macromolecules
  • Implement setMolecule for Macromolecules
  • Implement addFragment for Macromolecules
  • layout should throw an Error 'layout is not available' in macro mode
  • recognize should throw an Error 'recognize is not available' in macro mode
  • generateImage should work with macromolecules; Most likely, output will be different from molecules drawn in Ketcher
  • setSettings – when executed does nothing, as there are no settings for macro mode yet (may affect preview for monomers)
  • containsReaction – no actual changes in functionality; returns true if structure has a reaction in micro mode
  • getSmiles, getCdx, ... and other formats, except getKet and getMolfile – throw Error
@rrodionov91 rrodionov91 added this to the Macromolecules Milestone 2 milestone Nov 2, 2023
@rrodionov91 rrodionov91 changed the title Macro: provide ketcher API for macromolecules Macro: Provide ketcher API for macromolecules Nov 2, 2023
@rrodionov91 rrodionov91 changed the title Macro: Provide ketcher API for macromolecules Macro: Provide save/open ket and molv3000 ketcher API for macromolecules Nov 10, 2023
Nitvex added a commit that referenced this issue Nov 24, 2023
@Nitvex
#3531 – added getKet, getMol, setMolecule for macromode
c89cfbe
Nitvex added a commit that referenced this issue Nov 30, 2023
@Nitvex
#3531 – added tests for ketcher API for macro mode
3e09f25
Nitvex added a commit that referenced this issue Nov 30, 2023
@Nitvex
#3531 – added tests for ketcher API for macro mode
8c6a274
@Nitvex Nitvex mentioned this issue Nov 30, 2023
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9 tasks
Nitvex added a commit that referenced this issue Dec 4, 2023
@Nitvex
#3531 – updated documentation for Ketcher API
da42b41
Nitvex added a commit that referenced this issue Dec 4, 2023
@Nitvex
#3531 – fixed tests
fa4366c
Nitvex added a commit that referenced this issue Dec 4, 2023
@Nitvex
#3531 – fixed tests
42f96cf
Nitvex added a commit that referenced this issue Dec 4, 2023
@Nitvex
#3531 – fixed tests
42eec45
Nitvex added a commit that referenced this issue Dec 4, 2023
@Nitvex
#3531 – fixed tests
54ca70b
Nitvex added a commit that referenced this issue Dec 4, 2023
@Nitvex
#3531 – fixed tests
a6f58ff
Nitvex added a commit that referenced this issue Dec 4, 2023
@Nitvex
#3531 – fixed tests
a3e74d9
Nitvex added a commit that referenced this issue Dec 4, 2023
@Nitvex
#3531 – fixed tests
5b91202
Nitvex added a commit that referenced this issue Dec 4, 2023
@Nitvex
Macro: #3531 – provide save/open ket and molv3000 ketcher api for mac…
0ae0198 
…romolecules (#3637)

* #3531 – added getKet, getMol, setMolecule for macromode

* #3531 – added tests for ketcher API for macro mode

* #3531 – updated documentation for Ketcher API

* #3531 – fixed tests
@Zhirnoff
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Manual tests added to automation table

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feature request Macromolecules
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Macromolecules Milestone 3
Status: Done
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Macromolecules Milestone 3
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Macro: #3531 – provide save/open ket and molv3000 ketcher api for macromolecules epam/ketcher
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@rrodionov91 @Nitvex @Zhirnoff @OlZhur