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Incorrect order of aliases in SMILES saver #1249

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mkviatkovskii opened this issue Aug 26, 2023 · 0 comments
Closed

Incorrect order of aliases in SMILES saver #1249

mkviatkovskii opened this issue Aug 26, 2023 · 0 comments
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@mkviatkovskii
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Bug c++ Core
Projects
Indigo
Milestone
Indigo-1.14.0-rc.3

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@mkviatkovskii
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Steps to Reproduce
Indigo SMILES saver

Expected behavior
Load SMILES with aliases, e.g. [A:1][C:2](=[O:3])[OH1:4] |$R1;;;OH$| and after saving SMILES aliases keep the same order as atoms.

Actual behavior
Order of atoms is result SMILES does not correspond with aliases order.

Indigo/Bingo version
1.13+
@mkviatkovskii mkviatkovskii added this to the Indigo-1.14.0-rc.3 milestone Aug 26, 2023
@mkviatkovskii mkviatkovskii self-assigned this Aug 26, 2023
@mkviatkovskii mkviatkovskii added this to Product Backlog in Indigo via automation Aug 26, 2023
mkviatkovskii added a commit that referenced this issue Aug 26, 2023
@mkviatkovskii
#1249: core: molecule: fix saving aliases order in SMILES saver
b9cb3ff
mkviatkovskii added a commit that referenced this issue Aug 26, 2023
@mkviatkovskii
#1249: core: molecule: fix saving aliases order in SMILES saver
4689c0d
mkviatkovskii added a commit that referenced this issue Aug 26, 2023
@mkviatkovskii
#1249: core: molecule: fix saving aliases order in SMILES saver
1121a22
mkviatkovskii added a commit that referenced this issue Aug 26, 2023
@mkviatkovskii
#1249: fix
674a573
mkviatkovskii added a commit that referenced this issue Aug 26, 2023
@mkviatkovskii
#1249: fix for incorrect smiles saver aliases order (#1250)
361168f
@mkviatkovskii mkviatkovskii moved this from Product Backlog to Done in Indigo Aug 27, 2023
mkviatkovskii added a commit that referenced this issue Aug 28, 2023
@mkviatkovskii
#1249: fix incorrect test output
d01d729
mkviatkovskii added a commit that referenced this issue Sep 8, 2023
@mkviatkovskii
#1249: fix for incorrect smiles saver aliases order (#1250)
43a8b9c
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@mkviatkovskii mkviatkovskii

Labels
Bug c++ Core
Projects
Indigo
  
Done
Milestone
Indigo-1.14.0-rc.3
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@mkviatkovskii