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Correct unbranched alkane SMARTS to match the description given (#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 --------- 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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greg landrum
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@@ -91,7 +91,7 @@ fr_lactone "Number of cyclic esters (lactones)" [C&R1](=O)[O&R1][C&R1]
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#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"
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fr_tetrazole "Number of tetrazole rings" c1nnnn1 c1nnnn1
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fr_epoxide "Number of epoxide rings" O1CC1 O1CC1
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fr_unbrch_alkane "Number of unbranched alkanes of at least 4 members (excludes halogenated alkanes)" [R0;D2][R0;D2][R0;D2][R0;D2]
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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]
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fr_bicyclic "Bicyclic" [R2][R2]
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fr_benzene "Number of benzene rings" c1ccccc1
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@@ -12,6 +12,8 @@ GitHub)
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## Highlights
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## Backwards incompatible changes
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- The SMARTS for the unbranched alkanes in the fragment descriptors has been corrected. This descriptor will now frequently return different results.
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## New Features and Enhancements:
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