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Reaction/Molecule autoloaders don't load SMARTS #1245

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AliaksandrDziarkach opened this issue Aug 24, 2023 · 0 comments · Fixed by #1243
Closed

Reaction/Molecule autoloaders don't load SMARTS #1245

AliaksandrDziarkach opened this issue Aug 24, 2023 · 0 comments · Fixed by #1243
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@AliaksandrDziarkach
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AliaksandrDziarkach commented Aug 24, 2023

Valid SMARTS string cannot be loaded using auto-loaders.

from indigo import Indigo

indigo_ins = Indigo()

try:
    qm = indigo_ins.loadQueryMolecule(r"([#8:1].[#6:2])")
    print("query molecule loaded")
except:
    print("bad molecule")

try:
    r = indigo_ins.loadQueryReaction(r"([#8:1].[#6:2])>>([#8:1][#6:2])")
    print("query reaction loaded")
except:
    print("bad reaction")

This code print:

bad molecule
bad reaction

@AliaksandrDziarkach AliaksandrDziarkach added this to Product Backlog in Indigo via automation Aug 24, 2023
@AliaksandrDziarkach AliaksandrDziarkach self-assigned this Aug 24, 2023
@AliaksandrDziarkach AliaksandrDziarkach moved this from Product Backlog to In progress in Indigo Aug 24, 2023
@AliaksandrDziarkach AliaksandrDziarkach moved this from In progress to Done in Indigo Aug 24, 2023
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