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Structural distortion occurs during multi expand and multi collapse of macromolecule abbreviations in Micro mode #5670

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Zhirnoff opened this issue Oct 7, 2024 · 0 comments · May be fixed by #6192
Open

Structural distortion occurs during multi expand and multi collapse of macromolecule abbreviations in Micro mode #5670

Zhirnoff opened this issue Oct 7, 2024 · 0 comments · May be fixed by #6192
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@svvald
Labels
bug Macro-Micro Bucket: Macro-Micro View related issues Priority: High
Milestone
Ketcher 3.0.0-rc....

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@Zhirnoff
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Zhirnoff commented Oct 7, 2024 •
edited
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Steps to Reproduce

  1. Open file in Macro mode (Flex mode) monomers-cycled.zip
  2. Switch to Micro mode
  3. Select all monomers and expand it

Actual behavior
During the multi expand of macromolecule abbreviations, the resulting structure is severely distorted, with overlapping bonds, misplaced functional groups, and general structural misalignment, as shown in the attached screenshot. This makes the expanded structure unusable and difficult to interpret.
2024-10-07_16h57_22
Same in not cycled chain:
2024-10-07_17h04_56

After multi-collapse, abbreviations do not return to their original places but are crowded together

2024-10-07_17h59_59

Expected behavior
The expanded macromolecules should retain their proper structure and alignment, with all components clearly displayed and positioned correctly.

Desktop:

  • OS: Windows 11
  • Browser Chrome
  • Version 128.0.6613.120 (Official Build) (64-bit)

Ketcher version
[Version 2.26.0-rc.1]
Indigo version
[Version 1.25.0-rc.1]
Bug found during testing: #5400
@Zhirnoff Zhirnoff added bug Priority: High Macro-Micro Bucket: Macro-Micro View related issues labels Oct 7, 2024
@Zhirnoff Zhirnoff added this to the Ketcher 2.26.0-rc.2 milestone Oct 7, 2024
@Zhirnoff Zhirnoff changed the title Structural distortion occurs during multi expand of macromolecule abbreviations in Micro mode Structural distortion occurs during multi expand and multi collapse of macromolecule abbreviations in Micro mode Oct 7, 2024
@Zhirnoff Zhirnoff mentioned this issue Nov 6, 2024
Closed
@rrodionov91 rrodionov91 self-assigned this Nov 12, 2024
@svvald svvald assigned svvald and unassigned rrodionov91 Dec 5, 2024
rrodionov91 added a commit that referenced this issue Dec 5, 2024
@rrodionov91
#5670 - Structural distortion occurs during multi expand and multi co…
fc6cb20 
…llapse of macromolecule abbreviations in Micro mode

- implemented vertical shift for expanding monomers
- fixed U peptide structure in library
svvald pushed a commit that referenced this issue Dec 13, 2024
@rrodionov91 @svvald
#5670 - Structural distortion occurs during multi expand and multi co…
b82693e 
…llapse of macromolecule abbreviations in Micro mode

- implemented vertical shift for expanding monomers
- fixed U peptide structure in library
svvald added a commit that referenced this issue Dec 13, 2024
@svvald
#5670 – Fix vertical/horizontal movement for peptides
5c5a67d
svvald added a commit that referenced this issue Dec 13, 2024
@svvald
#5670 – Fix collapse for multiple expanded monomers
a016ea8
svvald added a commit that referenced this issue Dec 13, 2024
@svvald
#5670 – Something working
b48237d
svvald added a commit that referenced this issue Dec 13, 2024
@svvald
#5670 – Reimplement algorithm for expansion based on "lines" approach
51203a8
svvald added a commit that referenced this issue Dec 17, 2024
@svvald
#5670 – Small fix on lines approach
e408814
@svvald svvald linked a pull request Dec 17, 2024 that will close this issue
5670 – Structural distortion occurs during multi expand and multi collapse of macromolecule abbreviations in micro mode #6155
Closed
9 tasks
svvald added a commit that referenced this issue Dec 20, 2024
@svvald
#5670 – Fix UI test
8a8da48
svvald pushed a commit that referenced this issue Dec 20, 2024
@rrodionov91 @svvald
#5670 - Structural distortion occurs during multi expand and multi co…
b43f755 
…llapse of macromolecule abbreviations in Micro mode

- implemented vertical shift for expanding monomers
- fixed U peptide structure in library
svvald added a commit that referenced this issue Dec 20, 2024
@svvald
#5670 – Fix vertical/horizontal movement for peptides
33d7738
svvald added a commit that referenced this issue Dec 20, 2024
@svvald
#5670 – Fix collapse for multiple expanded monomers
c45154d
svvald added a commit that referenced this issue Dec 20, 2024
@svvald
#5670 – Something working
e832f82
svvald added a commit that referenced this issue Dec 20, 2024
@svvald
#5670 – Reimplement algorithm for expansion based on "lines" approach
e11cdb1
svvald added a commit that referenced this issue Dec 20, 2024
@svvald
#5670 – Small fix on lines approach
d5ec29d
@svvald svvald linked a pull request Dec 20, 2024 that will close this issue
5670 – structural distortion occurs during multi expand and multi collapse of macromolecule abbreviations in micro mode #6192
Open
9 tasks
svvald pushed a commit that referenced this issue Dec 24, 2024
@rrodionov91 @svvald
#5670 - Structural distortion occurs during multi expand and multi co…
b5029ed 
…llapse of macromolecule abbreviations in Micro mode

- implemented vertical shift for expanding monomers
- fixed U peptide structure in library
svvald added a commit that referenced this issue Dec 24, 2024
@svvald
#5670 – Fix vertical/horizontal movement for peptides
94a429b
svvald added a commit that referenced this issue Dec 24, 2024
@svvald
#5670 – Fix collapse for multiple expanded monomers
665faf8
svvald added a commit that referenced this issue Dec 24, 2024
@svvald
#5670 – Something working
0487fe0
svvald added a commit that referenced this issue Dec 24, 2024
@svvald
#5670 – Reimplement algorithm for expansion based on "lines" approach
3c11230
svvald added a commit that referenced this issue Dec 24, 2024
@svvald
#5670 – Small fix on lines approach
340889e
svvald added a commit that referenced this issue Dec 24, 2024
@svvald
#5670 – Update UI tests
5e2596e
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@svvald svvald

Labels
bug Macro-Micro Bucket: Macro-Micro View related issues Priority: High
Projects
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Milestone
Ketcher 3.0.0-rc.1 (Stability release)
4 participants
@svvald @rrodionov91 @AlexeyGirin @Zhirnoff