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sayrerr avatar sayrerr commented on August 15, 2024

hi @tomlue i hope you're well! the purpose of the cvtdb is not to store bibliographic or chemical information, so the docs and chems table are intended to have the minimum uniquely identifying information to link to more definitive sources. in the tk_params table, a tk_param may be calculated on either a series, study, or chemical basis, so what you're showing me looks as-intended. let me know if i haven't completely explained it! thanks for your interest

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tomlue avatar tomlue commented on August 15, 2024

Hi Sayrerr,
That makes sense, but in the sqlite database distributed here, the table for tk_params doesn't have any keys in the fk_chemical_id or fk_study_id columns. You do have tables for chemicals and studies and it seems like this is meant to be linked, but currently it is empty (see screenshot).

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sayrerr avatar sayrerr commented on August 15, 2024

All the values shown were calculated on a per-series basis while we wait on updates to invivopkfit. We expanded the data model because we intend to have params calculated on a per-chemical and per-study basis as soon as possible. I think that manuscript is almost written

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tomlue avatar tomlue commented on August 15, 2024

Ok, I understand and I think that is how we handled it here https://insilica.co/posts/2023-11-09-cvtdb. I can wait until the update, thank you for the response.

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