News of 2024-09 Sept

zinc-22a has been pushed public

This is the Enamine in stock infomer set. All H numbers are updated but H25, H26, H29 may be incomplete (we are double-checking / updating).

sets and dirs updated

everywhere including tgz files.

Some db2.gz files were incorrectly mol2.tgz files - IN PROGRESS

To correct this problem, we must

• delete the existing tranches
• rebuild the molecules
• put the new files in place, including in AWS
• tell users to download the new versions

Here are the affected tranches:

1. tranche, source#, (#in_db_but_wrong), comment

zinc-22n H22P080 8.33M (4.0M).  almost finished - may be visible
zinc-22n H23P130 18.4M (9.8M).  preparing to update
zinc-22n H24P030 18.4M (11.0M)  update in progress
zinc-22n H24P040   19.8M    (11.9M) update in progress
zinc-22n H25P080   44.35M     (27.2M) preparing to update

A total of 11100 db2.tgz (that contain mol2 but should contain db2) were found. Thanks to the lab of Jens Carlsson and especially Israel Cabeza de Vaca for help with this!

• Aug 28, 2024 - these tranches were deleted on BKSlab, AWS and Wynton
• Sep 1, 2024 - rebuilding started
• Sep 13, 2024 - installation of new files has started. Will take a week.
• Oct 1, 2024 - start installing new files
• Nov 1, 2024 - update complete. make announcement on twitter.

27 corrupted files

The following files were corrupted before Sept 4, 2024. They have all now been fixed (repaired) or deleted. (del, deleted) They should be correct on gimel wynton and AWS as of Sept 4, 2024. When a percentage is given, it is an estimate of the number of undamaged molecules that were successfully recovered.

/proj/zinc22/zinc22/zinc-22g/H19/H19P140/a/H19P140-N-xam.db2.tgz					del		
/proj/zinc22/zinc22/zinc-22h/H19/H19P130/a/H19P130-N-xgl.db2.tgz					del		
/proj/zinc22/zinc22/zinc-22i/H19/H19P140/a/H19P140-N-xal.db2.tgz					del		
/proj/zinc22/zinc22/zinc-22n/H25/H25P010/p/H25P010-N-naabbp.db2.tgz					repaired	90%	DONE
/proj/zinc22/zinc22/zinc-22n/H25/H25P160/b/H25P160-K-naaaab.db2.tgz					repaired	99%	DONE
/proj/zinc22/zinc22/zinc-22n/H24/H24P090/a/H24P090-M-nal.db2.tgz					del		
/proj/zinc22/zinc22/zinc-22n/H22/H22P120/r/H22P120-O-naaadr.db2.tgz					repaired	84%	DONE
/proj/zinc22/zinc22/zinc-22n/H22/H22P120/g/H22P120-O-naaaeg.db2.tgz					repairing	60%	DONE
/proj/zinc22/zinc22/zinc-22n/H22/H22P120/x/H22P120-O-naaafx.db2.tgz					repairing	10%	DONE
/proj/zinc22/zinc22/zinc-22n/H22/H22P120/p/H22P120-O-naaafp.db2.tgz					repairing	10%	DONE
/proj/zinc22/zinc22/zinc-22n/H22/H22P120/w/H22P120-O-naaafw.db2.tgz					broken?	deleted	
/proj/zinc22/zinc22/zinc-22n/H22/H22P120/n/H22P120-O-naaaen.db2.tgz					broken?	deleted	
/proj/zinc22/zinc22/zinc-22n/H22/H22P120/n/H22P120-O-naaafn.db2.tgz					repaired	10%	DONE
/proj/zinc22/zinc22/zinc-22n/H22/H22P120/m/H22P120-O-naaafm.db2.tgz					repaired	30%	DONE
/proj/zinc22/zinc22/zinc-22n/H22/H22P120/t/H22P120-O-naaaft.db2.tgz					repaired	15%	DONE
/proj/zinc22/zinc22/zinc-22n/H22/H22P120/s/H22P120-O-naaafs.db2.tgz					repaired	10%	DONE
/proj/zinc22/zinc22/zinc-22n/H23/H23P390/y/H23P390-N-naaady.db2.tgz					repaired	100%	DONE
/proj/zinc22/zinc22/zinc-22n/H23/H23P230/m/H23P230-N-naacgm.db2.tgz					repaired	100%	DONE
/proj/zinc22/zinc22/zinc-22n/H23/H23M000/i/H23M000-N-naaeqi.db2.tgz					repaired	100%	DONE
/proj/zinc22/zinc22/zinc-22n/H24/H24P320/s/H24P320-N-naaafs.db2.tgz					repaired	100%	DONE
/proj/zinc22/zinc22/zinc-22n/H25/H25P220/a/H25P220-K-nab.db2.tgz					del		
/proj/zinc22/zinc22/zinc-22q/H24/H24M000/l/H24M000-N-qaafyl.db2.tgz					repaired	100%	DONE
/proj/zinc22/zinc22/zinc-22t/H25/H25P220/l/H25P220-M-taaaal.db2.tgz					repaired	7%	DONE
/proj/zinc22/zinc22/zinc-22t/H25/H25P220/k/H25P220-M-taaaak.db2.tgz					repaired	100%	DONE
/proj/zinc22/zinc22/zinc-22t/H24/H24P270/j/H24P270-N-taaanj.db2.tgz					repaired	100%.  DONE.	
/proj/zinc22/zinc22/zinc-22x/H22/H22P080/i/H22P080-K-M.sdi.db2.tgz					del		
/proj/zinc22/zinc22/zinc-22x/H22/H22P120/i/H22P120-K-L.sdi.db2.tgz					del		
/proj/zinc22/zinc22/zinc-22x/H22/H22P100/i/H22P100-K-L.sdi.db2.tgz					del