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CanonicalSmiles saver contains extended part. #1199

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AliaksandrDziarkach opened this issue Jul 26, 2023 · 1 comment
Closed

CanonicalSmiles saver contains extended part. #1199

AliaksandrDziarkach opened this issue Jul 26, 2023 · 1 comment
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@AliaksandrDziarkach
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Steps to Reproduce
Run next python code:

from env_indigo import Indigo

indigo = Indigo()
sm_original = "C1C=[C]C=CC=1"
mol = indigo.loadMolecule(sm_original)
sm_canon = mol.canonicalSmiles()
print(sm_canon)

got "C1=CC=CC=[C]1 |^1:5|" which is wrong - canonical SMILES should not contains " |...|" part.
The " |...|" part is extended features provided by Extended SMILES.

Canonical SMILE should not contains extended data(" |...|").

@AliaksandrDziarkach AliaksandrDziarkach added this to Product Backlog in Indigo via automation Aug 2, 2023
@AliaksandrDziarkach AliaksandrDziarkach added this to the Indigo-1.14.0-rc.1 milestone Aug 2, 2023
@AliaksandrDziarkach AliaksandrDziarkach moved this from Product Backlog to In progress in Indigo Aug 2, 2023
@AliaksandrDziarkach AliaksandrDziarkach self-assigned this Aug 2, 2023
@AliaksandrDziarkach
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Fixed with #1211

Indigo automation moved this from In progress to Done Aug 4, 2023
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