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Show warning when Insert SMILES (or other) leaves atoms at 0,0,0 #1960

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ghutchis opened this issue Jan 31, 2025 · 2 comments
Open

Show warning when Insert SMILES (or other) leaves atoms at 0,0,0 #1960

ghutchis opened this issue Jan 31, 2025 · 2 comments

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@ghutchis
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Sometimes if Open Babel gen3d fails, Insert SMILES will yield all the atoms at 0,0,0

We should pop up a warning to explain this.

@matterhorn103
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Does Open Babel first generate a 2D representation and then 3-dimensionalize it in two separate steps? If so wouldn't it make sense to at least return the 2D geom when gen3d fails?

@ghutchis
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ghutchis commented Feb 5, 2025

No, it's separate code. Failing the 3D coordinate generation is pretty rare, but one of my students had it happen, so we should at least have a check / warning for that case.

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