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>
This commit is contained in:
Greg Landrum
2024-04-12 08:25:00 +02:00
committed by greg landrum
parent 37952604a9
commit 1af41da6cb
2 changed files with 3 additions and 1 deletions

View File

@@ -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
1 # Copyright (C) 2002 Rational Discovery LLC
91 fr_benzene
92 #############
93 # Phosphates
94 #############
95 fr_phos_acid
96 fr_phos_ester
97 #####################

View File

@@ -12,6 +12,8 @@ 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: