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Filter out promiscuous compunds #13

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ikmckenz opened this issue Mar 23, 2020 · 1 comment
Open

Filter out promiscuous compunds #13

ikmckenz opened this issue Mar 23, 2020 · 1 comment
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data Related to the data processing code enhancement New feature or request good first issue Good for newcomers hacktoberfest

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@ikmckenz
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Use the PAINS filter that is built into RDKit to filter out promiscuous compounds before training.
@ikmckenz ikmckenz added enhancement New feature or request data Related to the data processing code labels Mar 23, 2020
@ikmckenz
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Should also put a warning about promiscuous compounds on prediction script to warn user results might not be accurate.

@ikmckenz ikmckenz added the good first issue Good for newcomers label Aug 28, 2020
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data Related to the data processing code enhancement New feature or request good first issue Good for newcomers hacktoberfest
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@ikmckenz