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SMARTS saver miss component level grouping #1316

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AliaksandrDziarkach opened this issue Oct 10, 2023 · 0 comments · Fixed by #1317
Closed

SMARTS saver miss component level grouping #1316

AliaksandrDziarkach opened this issue Oct 10, 2023 · 0 comments · Fixed by #1317
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@AliaksandrDziarkach
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Bug epic: smarts
Projects
Indigo
Milestone
Indigo-1.15.0-rc.1

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@AliaksandrDziarkach
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AliaksandrDziarkach commented Oct 10, 2023 •
edited

I tested SMARTS load/save using next code:

def test_smarts(smarts_in)
    print(smarts_in)
    qmol = indigo.loadSmarts(smarts_in)
    print(qmol.smarts())

And found that for some smarts component level grouping not saved: ([#6]1-[#6]-[#6]-1.[#6]) saved as [#6]1-[#6]-[#6]-1.[#6]
@AliaksandrDziarkach AliaksandrDziarkach self-assigned this Oct 10, 2023
@AliaksandrDziarkach AliaksandrDziarkach added this to Product Backlog in Indigo via automation Oct 10, 2023
@AliaksandrDziarkach AliaksandrDziarkach moved this from Product Backlog to In progress in Indigo Oct 10, 2023
@AliaksandrDziarkach AliaksandrDziarkach linked a pull request Oct 10, 2023 that will close this issue
#1316 SMARTS saver miss component level grouping #1317
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@AliaksandrDziarkach AliaksandrDziarkach moved this from In progress to In review in Indigo Oct 10, 2023
Indigo automation moved this from In review to Done Oct 10, 2023
AlexanderSavelyev pushed a commit that referenced this issue Oct 10, 2023
@AliaksandrDziarkach
#1316 SMARTS saver miss component level grouping (#1317)
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@urszula-gawlowska urszula-gawlowska mentioned this issue Nov 16, 2023
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@AliaksandrDziarkach AliaksandrDziarkach

Labels
Bug epic: smarts
Projects
Indigo
  
Done
Milestone
Indigo-1.15.0-rc.1
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#1316 SMARTS saver miss component level grouping
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@AliaksandrDziarkach