ZINC-22 Clean Up in Jan 2022

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Revision as of 19:46, 4 January 2022 by Frodo (talk | contribs) (Provisional description of major changes in the ZINC-22 database.)
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We started builing ZINC-22 before we really had all of the catalogging apparatus 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 as follows: 

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

A total of 47.6 M 3D molecules were deleted. If you docked ZINC_22 before Jan 4, 2022, you may have docked these molecules. These molecules will not look up correctly in Cartblanche22.docking.org. However, you can still look for them using the SMILES lookup feature.

At the time of writing (Jan 4 noon) there are still problems with H26 to H29. These will be resolved asap.

We are currently investigating whether 2d-0? (1-8), representing the pre-2022 database, are complete and correct.

The current 2d database is /nfs/exb/zinc22/2d-12. We are currently investigating whether anything from 2d-0? is missing.

There are a small number of molecules in the 3D production /nfs/exd/zinc-22? that are not present in 2d-0? and 2d-12. We are working on figuring out how many, and what to do about them.

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

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