Currently in progress: Difference between revisions

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This page collects things that are currently in progress and therefore may be incomplete.  
Work in progress. When complete, results will be announced.
 
  **DRAFT** I will write more soon.  


== 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 commons]]
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 H17
* done up to H20
* H18, H19, H20 well underway
* H21, H22 well underway
* H21 calculated but not re-packed
* H23, H24 started.
* H22 calculation in progress
* H25 and beyondwe are waiting for the first pass load to finish. So H25 "y" won't be started until August.
* H23, H24 on deck
 
* H25 and beyond, we are waiting for the first pass load to finish.
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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== Internal changes ==  
== 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

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.