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Chiral flag 1 in V2000 mol file is being reset to 0 once the mol file is presented to Kekule Composer #329

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smuttineni123 opened this issue Dec 18, 2024 · 1 comment

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@smuttineni123
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The mol file I use has 1 in the fifth position, the Chiral flag is set.
12 13 0 0 1 0 0 0 0 0999 V2000
Once the mol file goes through the Composer, the Chiral flag is being reset to 0 and the mol file becomes
12 13 0 0 0 0 0 0 0 0999 V2000 .

When the resultant mol file from the composer is sent to a structure database, we lose the information about R and S enantiomers and it wrongly identifies another enantiomer. Is there a way in the Lekule composer not to alter the mol file stereo chemistry and especially enantiomers in a V2000 MDL mol file. I appreciate your response.

Note:I am not a chemist, so I may be using wrong terminology.

partridgejiang added a commit that referenced this issue Dec 20, 2024
@partridgejiang
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Hi @smuttineni123, thanks for the feedback. Since user can modify the molecule in the composer, turning a chiral molecule to a unchiral one, the chiral flag in the mol source data is automatically reset when loading. Now some code modifications has been made so that the chiral flag will be explicitly set when saving molecule from the composer. Please check the latest dist files in this repo.

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