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SMARTS loader load grouped components as separate molecules #1252

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Tracked by #1242
AliaksandrDziarkach opened this issue Sep 6, 2023 · 0 comments · Fixed by #1255
Closed
Tracked by #1242

SMARTS loader load grouped components as separate molecules #1252

AliaksandrDziarkach opened this issue Sep 6, 2023 · 0 comments · Fixed by #1255

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@AliaksandrDziarkach
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SMARTS component-level grouping used to group dot-disconnected fragments, e.g.:
([#8].[#8]) match molecules that contain two oxygens that are within the same component ( e.g. O=O and OCCO but NOT O.CCO)

Due to bug in rsmiles_loader group loaded as separate molecules.
Next code print "incorrect" instead of "correct":

rxn1 = indigo.loadReactionSmarts("([#8:1].[#6:2])>>([#8:1][#6:2])")
if rxn1.countReactants() == 1:
    print("correct")
else:
    print("incorrect")
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