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Work in progress. When complete, results will be announced. | |||
== Release of Iron-24 == | == Release of Iron-24 == | ||
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* [[Fe database]] | * [[Fe database]] Iron uses ChemSpace 480K BB library. | ||
We are also enumerating, using the same reactions, the following: | |||
* [[CHEMryia]] - based on Otava BB | |||
* [[Kz-ChBr]] - based on ChemBridge BB | |||
* [[SIALmod]] - based on Sigma Aldrich BB | |||
== Release of Iridium-24 == | == Release of Iridium-24 == | ||
| Line 18: | Line 21: | ||
== Updates of ZINC-22 3D database == | == Updates of ZINC-22 3D database == | ||
== Refactored version of TLDR == | We are processing /zinc-22y/. | ||
* done up to H17 | |||
* H18, H19, H20 well underway | |||
* H21 calculated but not re-packed | |||
* H22 calculation in progress | |||
* H23, H24 on deck | |||
* H25 and beyond, we are waiting for the first pass load to finish. | |||
== Refactored version of TLDR == | |||
tldr-dev.docking.org is available for testing. | |||
== Speed improvements to Cartblanche22 == | == Speed improvements to Cartblanche22 == | ||
| Line 24: | Line 37: | ||
== | == Informer set updates == | ||
== /zinc-22a/ Enamine in stock. | |||
Update is in progress and will appear soon. This is "the other informer set" | |||
== /zinc-22g/ ZINC20 in stock | |||
The informer sets. This will be updated in June. | |||
[[Category:News]] | [[Category:News]] | ||
Revision as of 22:41, 23 May 2024
Work in progress. When complete, results will be announced.
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)
Updates of ZINC-22 3D database
We are processing /zinc-22y/.
- done up to H17
- H18, H19, H20 well underway
- H21 calculated but not re-packed
- H22 calculation in progress
- H23, H24 on deck
- H25 and beyond, we are waiting for the first pass load to finish.
Refactored version of TLDR
tldr-dev.docking.org is available for testing.
Speed improvements to Cartblanche22
Informer set updates
== /zinc-22a/ Enamine in stock. Update is in progress and will appear soon. This is "the other informer set"
== /zinc-22g/ ZINC20 in stock The informer sets. This will be updated in June.