ZINC-22 Clean Up in Jan 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.