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Data Sources - Citations? #24

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AcylSilane opened this issue May 19, 2021 · 2 comments
Open

Data Sources - Citations? #24

AcylSilane opened this issue May 19, 2021 · 2 comments

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@AcylSilane
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I am curious - what are the sources for the benchmark datasets that are supplied with OpenChem (e.g. the logP, melting temperature, etc datasets)? I checked the documentation and readme, but wasn't able to find anything.

Thanks!
@rgerkin
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rgerkin commented Jan 5, 2022

I am also curious about this. Is it experimental data? Is it generated by prior models?

@isayev
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isayev commented Jan 5, 2022

Ups, sorry for missing this. @AcylSilane @rgerkin:
Those are manually curated (removed errors, duplicates, etc.) datasets of experimental properties. LogP is obtained mostly from the PHYSPROP database. Melting data is from a couple of other publications. We describe them in the OpenChem paper
https://doi.org/10.1021/acs.jcim.0c00971

@rgerkin rgerkin mentioned this issue Jan 6, 2022
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@rgerkin @isayev @AcylSilane