News of 2022-01 Jan

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Revision as of 17:44, 5 January 2022 by Frodo (talk | contribs) (update Jan 5)
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We started builing ZINC-22 before all of the cataloging apparatus was ready. As a result of mistakes we made, some tranches were damaged, have been lost, and must be rebuilt.

We cleaned up ZINC-22 in the first week of January 2022, deleting 47.6 million 3D molecules that you have likely docked. We are sorry but this was unavoidable. 

generation tranche.        count
-----------------------------------
zinc-22x | H24P200_230   | 38034845
zinc-22u | H24P200_230   | 2105987
zinc-22k | H24P200_230   | 81295
zinc-22l | H24P200_230   | 39679
zinc-22m | H24P200_230   | 52743
zinc-22o | H24P200_230   | 751764
zinc-22p | H24P200_230   | 2105987
zinc-22x | H22P320_390   | 3895304
zinc-22u | H22P320_390   | 1097048

Molecules in these tranches will NOT be findable by ZINC code in Cartblanche22.docking.org. However, they CAN be found by searching the SMILES in the swp.docking.org service. So you can still likely buy them.

  • We are building/updating a new smallworld and arthor index based on ZINC-22 2d-12. (JJ, Ben)
  • We are aware of remaining problems with H26-H29 that we are aware of and are working on.

We think H26 might be solved today (Jan 5), but H27-H29 will take a bit longer, maybe mid Jan.

  • We have found a bug in which a few thousand molecules - mostly N-oxides or other uncommon functional groups - have been incorrectly treated as radicals.

We are working to fix this. For now, ignore them if you see them.

  • ZINC in stock. We generated several versions of zinc-22g "ZINC 20 in stock" in 2021. They are all gone. We will reload and let you know.

If a molecule does not look up correctly, you can always use its SMILES code.

Questions to jjiteam at googlegroups dot com.

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