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Filter results by moeity with Checkmol or SMIRKS/SMARTS #44

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merged 7 commits into from
May 30, 2024
Merged

Filter results by moeity with Checkmol or SMIRKS/SMARTS #44

merged 7 commits into from
May 30, 2024

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mattwthompson
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codecov-commenter commented May 6, 2024 •
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Codecov Report

Attention: Patch coverage is 96.93487% with 8 lines in your changes are missing coverage. Please review.

Project coverage is 77.74%. Comparing base (91b1ae1) to head (69b8cf7).

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@mattwthompson mattwthompson force-pushed the filter-with-checkmol branch from 181ce4e to 69b8cf7 Compare May 7, 2024 14:52
@mattwthompson mattwthompson marked this pull request as ready for review May 7, 2024 15:38
@mattwthompson mattwthompson changed the title Filter results by moeity with Checkmol Filter results by moeity with Checkmol or SMIRKS/SMARTS May 7, 2024
@mattwthompson mattwthompson mentioned this pull request May 7, 2024
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@mattwthompson
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Need to look into the discrepancy between implementations possibly exposed here: #43 (comment)

@mattwthompson mattwthompson requested a review from ntBre May 29, 2024 21:49
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ntBre approved these changes May 30, 2024
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These look good to me! The one thing I noticed is that checkmol can also read the SDF from stdin with the - filename, so you could avoid the temporary file if you wanted, but it might not make much difference either way.

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Thanks for the review!

Files with special character names make me nervous, so I'm going to leave the current solution in place

@mattwthompson mattwthompson merged commit 900047b into main May 30, 2024
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@mattwthompson mattwthompson deleted the filter-with-checkmol branch November 25, 2024 18:36
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@ntBre ntBre ntBre approved these changes

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