News of 2024-09 Sept: Difference between revisions

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== Some db2.gz files were incorrectly mol2.tgz files ==
== zinc-22a has been pushed public ==
This is the Enamine in stock infomer set.
 
 
== Some db2.gz files were incorrectly mol2.tgz files - IN PROGRESS ==
To correct this problem, we must
To correct this problem, we must
* delete the existing tranches
* delete the existing tranches
Line 19: Line 23:


* Aug 28, 2024 - these tranches were deleted on BKSlab, AWS and Wynton
* Aug 28, 2024 - these tranches were deleted on BKSlab, AWS and Wynton
(estimated below)
* Sep 1, 2024 - rebuilding started
* Sep 1, 2024 - rebuilding started
* Oct 1, 2024 - start installing new files
* Oct 1, 2024 - start installing new files

Revision as of 20:35, 9 September 2024

zinc-22a has been pushed public

This is the Enamine in stock infomer set.


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. new size. as loaded:
zinc-22n H22P080 8.33M (4.0M). rebuilding
zinc-22n H23P130 18.4M (9.8M).  rebuilding.
zinc-22n H24P030 18.4M (11.0M) rebuilding
zinc-22n H24P040   19.8M    (11.9M) submitted.
zinc-22n H25P080   44.35M     (27.2M) submitted.

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
  • 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	???	
/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
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