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Support retrosynthetic arrows #4985

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AlekseiKhariukov opened this issue Jul 3, 2024 · 2 comments · Fixed by #5222
Closed

Support retrosynthetic arrows #4985

AlekseiKhariukov opened this issue Jul 3, 2024 · 2 comments · Fixed by #5222
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feature request phase III Team G Test Cases Written Test cases has been written for that issue
Milestone
Ketcher 2.25.0-rc.1

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@AlekseiKhariukov
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AlekseiKhariukov commented Jul 3, 2024 •
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Background
The retrosynthetic arrow is meant to depict the process of breaking down a complex molecule to simpler starting materials. This is useful as a planning device to highlight a key strategy used for building a molecule.

Solution

  • Add new mode "retrosynthetic" for type "arrow" into KET specification to be able save/load such reactions
  • Add new icon with "Retrosynthetic" tooltip for the bonds menu (after "Failed Arrow Tool")
    image
  • Add new type of bond (resizable, rotatable)
    image

For Import/Export into RXN (2000/3000), SMILES, SMARTS, CML formats warning should appear that some information can be lost.

Related Indigo task - #2071
@AlekseiKhariukov AlekseiKhariukov mentioned this issue Jul 3, 2024
Closed
@AnnaKosol AnnaKosol added Team G Test Cases Written Test cases has been written for that issue labels Jul 25, 2024
@AlekseiKhariukov AlekseiKhariukov mentioned this issue Aug 1, 2024
Closed
accmeboot pushed a commit that referenced this issue Aug 2, 2024
#4985 -added retrosynthetic arrow to the leftbar
1477f43
@AleksandrParamonoff
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ket_files_with_retrosynthetic_arrow.zip
Input data in .ket format for testing purposes

accmeboot pushed a commit that referenced this issue Aug 5, 2024
#4985 - added drawing method & redux handaling
5157e62
@accmeboot accmeboot linked a pull request Aug 6, 2024 that will close this issue
#4985 – support retrosynthetic arrows #5222
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9 tasks
accmeboot pushed a commit that referenced this issue Aug 6, 2024
#4985 - conflict resolution
3fccb8a
accmeboot pushed a commit that referenced this issue Aug 6, 2024
#4985 - refactoring & tests update
0726131
accmeboot pushed a commit that referenced this issue Aug 7, 2024
#4985 - test sreenshots update
0efe277
accmeboot pushed a commit that referenced this issue Aug 8, 2024
#4985 - indigo version bump
57a01f9
accmeboot pushed a commit that referenced this issue Aug 8, 2024
#4985 - fix conflit
4141f6e
This was referenced Aug 9, 2024
Closed
Closed
accmeboot pushed a commit that referenced this issue Sep 2, 2024
#4985 - fix conflit
5d97818
accmeboot pushed a commit that referenced this issue Sep 2, 2024
#4985 - autotests fix
a9bbd3d
accmeboot pushed a commit that referenced this issue Sep 2, 2024
#4985 - new screenshots
1e1ae0e
accmeboot pushed a commit that referenced this issue Sep 3, 2024
#4985 - merging new arrows screenshots
88605fb
rrodionov91 added a commit that referenced this issue Sep 3, 2024
@accmeboot @rrodionov91
#4985 – support retrosynthetic arrows (#5222)
635bd4d 
Co-authored-by: Mikhail Vialov <mikhail_vialov@epam.com>
Co-authored-by: Roman Rodionov <roman_rodionov@epam.com>
@AnnaKosol
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Verified by manually and autotests
Image

Environment details:
Ketcher Version 2.25.0-rc.1 Build at 2024-09-03; 15:31:03
Version 1.24.0-rc.1.0-gb8f099851-wasm32-wasm-clang-19.0.0
Chrome Версия 126.0.6478.127 (Официальная сборка), (arm64)
MacOs Sonoma 14.6

Guch1g0v pushed a commit that referenced this issue Oct 17, 2024
@accmeboot @rrodionov91 @Guch1g0v
#4985 – support retrosynthetic arrows (#5222)
739a1aa 
Co-authored-by: Mikhail Vialov <mikhail_vialov@epam.com>
Co-authored-by: Roman Rodionov <roman_rodionov@epam.com>
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#4985 – support retrosynthetic arrows epam/ketcher
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@AlexeyGirin @AnnaKosol @AlekseiKhariukov @AleksandrParamonoff