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SMARTS with component-level grouping saved without '()' #1254

Closed
Tracked by #1242
AliaksandrDziarkach opened this issue Sep 6, 2023 · 0 comments · Fixed by #1266
Closed
Tracked by #1242

SMARTS with component-level grouping saved without '()' #1254

AliaksandrDziarkach opened this issue Sep 6, 2023 · 0 comments · Fixed by #1266
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@AliaksandrDziarkach
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Bug epic: smarts
Milestone
Indigo-1.15.0-rc.1

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@AliaksandrDziarkach
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rsmiles_saver doesn't save SMARTS component-level grouping.
e.g. next code should print same SMARTS:

rxn1 = indigo.loadReactionSmarts("([#8:1]=[#6:2]).([#6:3])>>([#8:1]=[#6:2]).([#6:3])")
print(rxn1.smarts())

But now it print SMARTS without parentheses '()':
[#8:1]=[#6:2].[#6:3]>>[#8:1]=[#6:2].[#6:3]
@AliaksandrDziarkach AliaksandrDziarkach self-assigned this Sep 6, 2023
@AliaksandrDziarkach AliaksandrDziarkach mentioned this issue Sep 6, 2023
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@AliaksandrDziarkach AliaksandrDziarkach added this to the Indigo-1.15.0-rc.1 milestone Sep 6, 2023
@AliaksandrDziarkach AliaksandrDziarkach linked a pull request Sep 14, 2023 that will close this issue
#1254 SMARTS with component-level grouping saved without '()' #1266
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AlexanderSavelyev pushed a commit that referenced this issue Sep 14, 2023
@AliaksandrDziarkach
#1254 SMARTS with component-level grouping saved without '()' (#1266)
88a4ad6 
Co-authored-by: Aliaksandr Dziarkach <[email protected]>
@urszula-gawlowska urszula-gawlowska mentioned this issue Nov 16, 2023
Closed
@github-project-automation github-project-automation bot moved this to Done in Indigo Aug 27, 2024
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@AliaksandrDziarkach AliaksandrDziarkach

Labels
Bug epic: smarts
Projects
Indigo
Status: Done
Milestone
Indigo-1.15.0-rc.1
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#1254 SMARTS with component-level grouping saved without '()'
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@AliaksandrDziarkach