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how to work with the output #17

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opened 2025-10-14 17:08:07 -06:00 by navan · 0 comments
navan commented 2025-10-14 17:08:07 -06:00
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Originally created by @csulok on 2/26/2021

hey! I found your paper very interesting and while looking at some test molecules of mine where the search is successful vs it's not, I got lost a bit in how the default serialized output is to be used, and why it recommends certain steps. do you have any tips or pointers to how the serialized output might be adaptable to point back to original template reaction?

furthermore, I'm trying to determine how the output is affected by updates to the emolecules dataset (e.g. the ~3 million new starting materials available now, compared to 2019), but I cannot easily find instructions on how to create a new origin_dict.csv from a "versions.smi" provided by emolecules. the idx column appears to be similar to the parent IDs provided by emolecules, but upon randomly testing a few IDs, they don't seem to match. what is the source of these ids?

*Originally created by @csulok on 2/26/2021* hey! I found your paper very interesting and while looking at some test molecules of mine where the search is successful vs it's not, I got lost a bit in how the default serialized output is to be used, and why it recommends certain steps. do you have any tips or pointers to how the serialized output might be adaptable to point back to original template reaction? furthermore, I'm trying to determine how the output is affected by updates to the emolecules dataset (e.g. the ~3 million new starting materials available now, compared to 2019), but I cannot easily find instructions on how to create a new `origin_dict.csv` from a "versions.smi" provided by emolecules. the `idx` column appears to be similar to the parent IDs provided by emolecules, but upon randomly testing a few IDs, they don't seem to match. what is the source of these ids?
navan closed this issue 2025-10-14 17:08:08 -06:00
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Reference: github/retro_star#17
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