Currently in progress: Difference between revisions

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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 ==

Revision as of 20:04, 23 May 2024

This page collects things that are currently in progress and therefore may be incomplete.

  **DRAFT** I will write more soon. 

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 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

Internal changes

== /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.