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Correct unbranched alkane SMARTS to match the description given (rdki…
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…t#7255)

* Correct unbranched alkane SMARTS to match the description: must restrict to only carbon and allow for terminal alkanes

* Add backwards incompatible change notes

* move and edit incompatible changes note

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Co-authored-by: Daniel Levine <levineds@meta.com>
Co-authored-by: levineds-meta <159849019+levineds-meta@users.noreply.github.com>
Co-authored-by: greg landrum <greg.landrum@gmail.com>
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3 people authored Apr 12, 2024
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2 changes: 1 addition & 1 deletion Data/FragmentDescriptors.csv
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Expand Up @@ -91,7 +91,7 @@ fr_lactone "Number of cyclic esters (lactones)" [C&R1](=O)[O&R1][C&R1]
#fr_intrahbonds "Number of intramolecular H-bonds (o-OH and -C=O) + (o-NH2 and -COOH) + 8-OH/NH2 in quinolones" "c1([OH])c(C(=O))aaaa1 or c1([OH])c([NH2])aaaa1 or c1([NH2])c(C(=O)[OH])aaaa1 or n1c2c([OH])cccc2ccc1 or n1c2c([NH2])cccc2ccc1" "This is just a guess and may be missing other possible examples"
fr_tetrazole "Number of tetrazole rings" c1nnnn1 c1nnnn1
fr_epoxide "Number of epoxide rings" O1CC1 O1CC1
fr_unbrch_alkane "Number of unbranched alkanes of at least 4 members (excludes halogenated alkanes)" [R0;D2][R0;D2][R0;D2][R0;D2]
fr_unbrch_alkane "Number of unbranched alkanes of at least 4 members (excludes halogenated alkanes)" [CR0;D2,D1][CR0;D2][CR0;D2][CR0;D2,D1]
fr_bicyclic "Bicyclic" [R2][R2]
fr_benzene "Number of benzene rings" c1ccccc1

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2 changes: 2 additions & 0 deletions ReleaseNotes.md
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Expand Up @@ -10,6 +10,8 @@ GitHub)
## Highlights

## Backwards incompatible changes
- The SMARTS for the unbranched alkanes in the fragment descriptors has been corrected. This descriptor will now frequently return different results.


## New Features and Enhancements:

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