News of 2024-08 Aug: Difference between revisions

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Latest revision as of 20:51, 24 September 2024

This is a draft - stand by for final version

ZINC-22 3D

  • new layer "y" in /zinc-22y/ now approaching 1 billion molecules. These did not exist before May 1, 2024.
  • macrocycle layers (w, e, f) are still being tested. We reserve the right to replace, revise, or remove
  • we load 3D to H29. Macrocycles and in stock are loaded to H49. (new!)
  • new molecules mostly in /zinc-22n and zinc-22x/ in H25,H26,H29 as well as /zinc-22y/ (which is up to H24)
  • total now visible around 6.7B (sorry, I know I promised more, working)

AWS

  • ZINC-22 is being updated in AWS. As of this moment:
    • zinc-22x is at H26P280 almost done
    • zinc-22n is incomplete, still working
    • zinc-22y is at H22P110, working
    • zinc-22w,e,f (macrocycles) are updated.
    • zinc-22v and zinc-22s were refreshed and have been re-sync'd
    • all other layers re-synced.
    • for more see ZINC22:Layers

Wynton

  • ZINC-22 has been updated 100% (as of 8/8/24) in Wynton
  • we update it almost every day (with another 10 million of molecules or so)

Sets and Dirs

  • the sets and dirs directories of split_database_index files have been updated on gimel and synced to Wynton and AWS.
  • We save old versions of the “sets” files. What was previously current until today has been saved as 2024-08-09
  • For more about selecting tranches in ZINC-22, see Selecting tranches in ZINC22.

ZINC-22 2D

  • new 2d-all in /nfs/exb/zinc22/2d. correctly reflected in tranche browser counts, and searchable in arthor and smallworld.
  • total around 77 B.

In the next period

  • we are updating zinc-22a (Enamine informer set)
  • we are updating zinc-22g (ZINC20 informer set)
  • testing w, e, f for macrocycles. Active research. Changes likely.
  • expect growth in /zinc-22y/ H20-24, /zinc-22n,x/ H25-29.