Difference between revisions of "ZINC-22 Clean Up in Jan 2022"

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* We have found a bug in which a few thousand molecules have been incorrectly treated as radicals.  
 
* We have found a bug in which a few thousand molecules have been incorrectly treated as radicals.  
 
We are working to fix this.  For now, ignore.  
 
We are working to fix this.  For now, ignore.  
 +
 +
* ZINC in stock. We generated several versions of zinc-22g "ZINC 20 in stock" in 2021. They are all gone. We will reload.
  
 
If a molecule does not look up correctly, you can always use its SMILES code.
 
If a molecule does not look up correctly, you can always use its SMILES code.
  
 
Thank you for reading.
 
Thank you for reading.

Revision as of 01:04, 5 January 2022

We started builing ZINC-22 before all of the cataloging apparatus was ready. As a result, 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.

  • we still must build a new smallworld and arthor index based on ZINC-22 2d-12. (JJ, Ben)
  • there are remaining problems with H26-H29 that we are aware of and are working on.
  • We have found a bug in which a few thousand molecules have been incorrectly treated as radicals.

We are working to fix this. For now, ignore.

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

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

Thank you for reading.