News of 2023-02 Feb

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On Feb 23, 2022 we made the following changes to ZINC-22.

what happened

The following tranches in 2d-15-diff were damaged. All 3D built versions of these molecules (under /zinc-22d/. and called _15.smi ) were deleted.

  • H24M000, H24P160, H24P170, H24P180
  • H27P200, H27P210, H27P230, H27P240
  • H29P200, H29P220, H29P230, H29P270, H29P280
  • H29P340, H29P350, H29P360, H29P380, H29P390, H29P400

explanation

Don't build any of these tranches in 2d-15-diff, if you have built molecules from these tranches delete them. For the H24-H27 tranches, somehow the non-escaped versions of the smiles are still on the database, so there are a bunch of clobbered smiles in the diff. (meaning that the smiles in the diff are missing backslashes)

note

I'm really not quite sure what happened with H29, those databases had been abandoned for so long that we probably missed some critical error with them, the zinc ids are just entirely off for some of them. Existing H29 built molecules should be fine, though this is something I am double checking.

also

  • H29P340 - wiped everywhere. 2d-01 to 08, 12, 15 everything.
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