News of 2024-08 Aug: Difference between revisions
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'''This is a draft - stand by for final version''' | '''This is a draft - stand by for final version''' | ||
== ZINC-22 == | == ZINC-22 3D == | ||
* new layer "y" in /zinc-22y/ now approaching 1 billion molecules. These did not exist before May 1, 2024. | * 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 | * 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!) | * 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) | * 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 == | == AWS == | ||
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== Sets and Dirs == | == Sets and Dirs == | ||
* the sets and dirs directories of split_database_index files have been updated on gimel and synced to Wynton and AWS. | * 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 == | == In the next period == | ||
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* we are updating zinc-22g (ZINC20 informer set) | * we are updating zinc-22g (ZINC20 informer set) | ||
* testing w, e, f for macrocycles. Active research. Changes likely. | * testing w, e, f for macrocycles. Active research. Changes likely. | ||
* expect growth in /zinc-22y/ H20-24, /zinc-22n,x/ H25-29. | |||
* | |||
[[Category:News]] | [[Category:News]] | ||
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.