Inconsistent Coordinates between Compute2DCoords and Draw #6323
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bwolfe-benchling
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@bwolfe-benchling this is definitely a bug in the RDKit. You should get the same result for all of these. |
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When trying to assess the quality of coordinates generated for molecule images I found that
COC1=CC=C(C[C@@H]2NC(=O)[C@@H](CC3=CNC4=CC=CC=C34)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H]3CCCN3C2=O)C=C1
seemingly generates different coordinates when usingrdDepictor.Compute2DCoords
orAllChem.Compute2DCoords
than it does when usingDraw.MolsToImage
ord2d.DrawMolecule
How can I assess the quality of the image I am generating if the coordinates I generate with
Compute2DCoords
are not what I will be seeing in the generated image? I looked at #4150 but it is unclear if this mismatch in coordinate generation is expected.Beta Was this translation helpful? Give feedback.
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