regression error in reaction.sql

[yoer77]

diff -U3 /home/postgres/contrib/rdkit/Code/PgSQL/rdkit/expected/reaction.out /home/postgres/contrib/rdkit/Code/PgSQL/rdkit/results/reaction.out
--- /home/postgres/contrib/rdkit/Code/PgSQL/rdkit/expected/reaction.out    2021-07-09 21:48:50.000000000 +0800
+++ /home/postgres/contrib/rdkit/Code/PgSQL/rdkit/results/reaction.out 2021-09-06 15:54:04.354110745 +0800
@@ -20,15 +20,15 @@
 (1 row)

 SELECT reaction_from_smarts('[c1:1][c:2][c:3][c:4]c[c1:5]>CC(=O)O>[c1:1][c:2][c:3][c:4]n[c1:5]');
-                              reaction_from_smarts                               
----------------------------------------------------------------------------------
- c([cH:4][cH:3][cH:2][cH2:1])[cH2:5]>CC(=O)O>n([cH:4][cH:3][cH:2][cH2:1])[cH2:5]
+                       reaction_from_smarts                        
+-------------------------------------------------------------------
+ c([c:4][c:3][c:2][c:1])[c:5]>CC(O)=O>n([c:4][c:3][c:2][c:1])[c:5]
 (1 row)

 SELECT reaction_from_smarts('C(F)(F)F.[c1:1][c:2][c:3][c:4]c[c1:5]>CC(=O)O>[c1:1][c:2][c:3][c:4]n[c1:5]');
-                                  reaction_from_smarts                                  
-----------------------------------------------------------------------------------------
- c([cH:4][cH:3][cH:2][cH2:1])[cH2:5]>CC(=O)O.FC(F)F>n([cH:4][cH:3][cH:2][cH2:1])[cH2:5]
+                           reaction_from_smarts                           
+--------------------------------------------------------------------------
+ c([c:4][c:3][c:2][c:1])[c:5]>CC(O)=O.FC(F)F>n([c:4][c:3][c:2][c:1])[c:5]
 (1 row)

 SELECT reaction_from_smarts('c1ccc[n,c]c1>>c1nccnc1');

other test case is ok:

============== running regression test queries        ==============
test rdkit-91                     ... ok         2238 ms
test props                        ... ok           46 ms
test btree                        ... ok          510 ms
test molgist                      ... ok         1100 ms
test bfpgist-91                   ... ok           64 ms
test sfpgist                      ... ok           50 ms
test slfpgist                     ... ok           68 ms
test fps                          ... ok           64 ms
test reaction                     ... FAILED     2710 ms
test fmcs                         ... ok          120 ms

=======================
 1 of 10 tests failed. 
=======================

I don't know if it's a bug, so i put it here first.

Version: Release_2021_03_4

[greglandrum]

Hi @yoer77, it looks like there was a problem with the automated tests on the release which caused the cartridge tests to silently fail.
I'm out-of-the-office at the moment, but I will take a look at this when I'm back next week.

[greglandrum]

This is now fixed on the release branch and the changes will be present in the next patch release.
@yoer77, for your reference: the cartridge was generating the correct results, but the tests had not yet been updated.

[yoer77]

Thank you!