News of 2024-11 Nov: Difference between revisions
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* formerly, we did not sync H26 and above. Now we do. | * formerly, we did not sync H26 and above. Now we do. | ||
* as of 11/21/2024 the following no longer exist on Wynton | * as of 11/21/2024 the following no longer exist on Wynton | ||
* zinc-22n/H??/*/[ | * zinc-22n/H??/*/[n-z] | ||
* zinc-22x/H??/*/[ | * zinc-22x/H??/*/[n-z] | ||
* to be clear: only n and x are affected. | * thus roughly 50% of n and x must be docked on gimel (or aws) only. | ||
* to be clear: only the n and x layers are affected. | |||
* all other layers and tranches are 100% present on Wynton. | * all other layers and tranches are 100% present on Wynton. | ||
Revision as of 04:28, 6 December 2024
News of November 2024.
ZINC-22 3D database updates
- zinc-22j now has about 220M new 3D molecules. Growing.
- zinc-22j H04-H18 complete. H19 is 50%. H20 3%. H21 0%
- zinc-22y is now up to 1.8 billion. Growing.
- zinc-22y H04-H21 complete. H22 96%. H23 50%. H24 10%.
- zinc-22n and zinc-22x - some incremental updates and fixes.
- macrocycles zinc-22w,e,f are subject to rapid change.
- strategy: we will get zinc-22y complete to H24, then zinc-22j to H24.
- strategy: we will finish installing everything built H25-H29.
- strategy: Then we will do a delta and build the balance as zinc-22y.
Selective syncing to Wynton
- formerly, we did not sync H26 and above. Now we do.
- as of 11/21/2024 the following no longer exist on Wynton
- zinc-22n/H??/*/[n-z]
- zinc-22x/H??/*/[n-z]
- thus roughly 50% of n and x must be docked on gimel (or aws) only.
- to be clear: only the n and x layers are affected.
- all other layers and tranches are 100% present on Wynton.
Release of Iron-24
We are enumerating the Hartenfeller/Enamine/public reactions. This and the Ir database below, are the Enumerated databases enabled by the Chemistry Commons
- Fe database Iron uses ChemSpace 480K BB library.
We are also enumerating, using the same reactions, the following:
Release of Iridium-24
We are enumerating the bespoke libraries (Ellman, Young, others)
Other news
- informer set /zinc-22a/ was updated in August 2024. Working on another update.
- tldr-dev.docking.org and tldr.docking.org will be merged in December 2024.
- we have started using discord to discuss