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wrong chirality generated by SMARTS load/save #1283

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AliaksandrDziarkach opened this issue Sep 19, 2023 · 1 comment
Closed

wrong chirality generated by SMARTS load/save #1283

AliaksandrDziarkach opened this issue Sep 19, 2023 · 1 comment
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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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I tested SMARTS load/save using next code:

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

Wrong chirality processing: "[C@H]" saved as "[#6@@;A](-[#1])(-[!#1])-[!#1]"
@AliaksandrDziarkach AliaksandrDziarkach added this to Product Backlog in Indigo via automation Sep 19, 2023
@AliaksandrDziarkach AliaksandrDziarkach self-assigned this Sep 19, 2023
@AliaksandrDziarkach
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not a bug

Indigo automation moved this from Product Backlog to Done Oct 19, 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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@AlexanderSavelyev @AliaksandrDziarkach