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Discrepancy Between SMILES and Corresponding Image in acs.csv #24

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puchapu opened this issue Apr 24, 2024 · 0 comments
Open

Discrepancy Between SMILES and Corresponding Image in acs.csv #24

puchapu opened this issue Apr 24, 2024 · 0 comments

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@puchapu
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puchapu commented Apr 24, 2024

Hi there, thanks for your great work!

I've noticed a potential error in the acs.csv file where the SMILES for the molecule in real/acs/101.png does not seem to match the corresponding image. The SMILES string provided is "O=C1C(SC2=CC=CC=C2)=CSC3=C1C=CC=C3", but the image depicts a molecule that appears to correspond to a different SMILES string:

101

Based on the image, the correct SMILES should likely be ”O=C1C(SC2=CC=CC=C2)=COC3=CC=CC=C13“. Could you please verify this?

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