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Is there any image-recognition software out there that can read in a high-resolution image of a ChemDraw-generated figure and back out the structure (such as the SMILES or INChI)? I have a bunch of review papers where there are tables upon tables of ChemDraw images of molecules and would really like to put them into some useable database.

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  • $\begingroup$ You can try this chemdataextractor.org If you manage to obtain something, I'd kindly ask you to post the code. Thanks. $\endgroup$
    – Anon
    Oct 25, 2018 at 10:08

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The best tool I have come across so far to do this is this one: https://cactus.nci.nih.gov/osra/ I was also reading about this other one, but can't find the link to the tool itself.

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There is a new tool for this: pic2mol.com. It's a cloud-based optical structure recognition service and an add-in for ChemDraw. There is a free trial. If you have ChemOffice, you can give it a try.

Disclaimer: I am affiliated with pic2mol.

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  • $\begingroup$ I guess it you have a chemdraw object, you could convert it to SMILES, which was the objective of the question. While this is probably not the most convenient way of doing it, I accept this answer as a possible way to do this, and therefore regard this post as an answer (on the technicalities of what is an answer). $\endgroup$ Aug 29, 2022 at 21:23

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