Currently in progress: Difference between revisions
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m (→Updates of ZINC-22 3D database: asdf) |
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Work in progress. When complete, results will be announced. | |||
== Release of Iron-24 == | == Release of Iron-24 == | ||
We are enumerating the Hartenfeller/Enamine/public reactions. This and the Ir database below, are the [[Enumerated database]]s enabled by the [[Chemistry | We are enumerating the Hartenfeller/Enamine/public reactions. This and the Ir database below, are the [[Enumerated database]]s enabled by the [[Chemistry Commons]] | ||
* [[Fe database]] Iron uses ChemSpace 480K BB library. | * [[Fe database]] Iron uses ChemSpace 480K BB library. | ||
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We are processing /zinc-22y/. | We are processing /zinc-22y/. | ||
* done up to | * done up to H20 | ||
* | * H21, H22 well underway | ||
* H23, H24 started. | |||
* H25 and beyond: we are waiting for the first pass load to finish. So H25 "y" won't be started until August. | |||
* H23, H24 | |||
* H25 and beyond | When the "y" project is complete, ZINC-22 3D should be 95% or ZINC-22 2D up to H24. | ||
Of course, Enamine might make more molecules, and then we'll fall behind again, and then we will build more. | |||
== Refactored version of TLDR == | == Refactored version of TLDR == | ||
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== | == Informer set updates == | ||
Latest revision as of 23:17, 29 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 H20
- H21, H22 well underway
- H23, H24 started.
- H25 and beyond: we are waiting for the first pass load to finish. So H25 "y" won't be started until August.
When the "y" project is complete, ZINC-22 3D should be 95% or ZINC-22 2D up to H24. Of course, Enamine might make more molecules, and then we'll fall behind again, and then we will build more.
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.