ZINC-22 news of Jan-22: Difference between revisions
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We are making a lot of progress with ZINC-22, but there are some things you need to be aware of. These are described in this wiki page: [ | We are making a lot of progress with ZINC-22, but there are some things you need to be aware of. These are described in this wiki page: [[ZINC-22 Clean Up in Jan 2022]] | ||
* 1. About 47.5 M 3D molecules were deleted. This was because of a book keeping problem that was too expensive to fix. If you docked and picked from these 47.5 M compounds, you will still be able to buy them, but they won't look up correctly in cartblanche22. These molecules will be rebuilt, but will have different numbers. | * 1. About 47.5 M 3D molecules were deleted. This was because of a book keeping problem that was too expensive to fix. If you docked and picked from these 47.5 M compounds, you will still be able to buy them, but they won't look up correctly in cartblanche22. These molecules will be rebuilt, but will have different numbers. | ||
We really did not want to do this, but here we are. All other options were worse. | We really did not want to do this, but here we are. All other options were worse. | ||
* 2. We have rebuilt ZINC20 in ZINC-22 aka /zinc-22g/ | * 2. We have rebuilt ZINC20 in stock in ZINC-22 aka /zinc-22g/. | ||
* 3. ZINC-22 | * 3. We did an overdue, one-time rearrangement of ZINC-22 3D directories. This was required to make ZINC-22 simpler to explain, and simpler to code. | ||
[[ZINC-22:One time rearrangement Jan 25 2022]]. This was completed on Feb 1, 2022. | |||
* 4. We have had a setback. We discovered a book keeping problem that is being fixed (as of Jan 31), but means we will lose about 200 M 3D molecules. We regret this error (obviously) and are working hard to make up for lost time. | |||
* 5. Consequently, ZINC-22 is still at around 3.5 billion and has not moved much during January. | |||
We continue to have a huge backlog of correctly built 3D molecules that we are trying to format for docking. | |||
[[Category:ZINC-22-news]] | [[Category:ZINC-22-news]] | ||
Latest revision as of 17:10, 2 February 2022
We are making a lot of progress with ZINC-22, but there are some things you need to be aware of. These are described in this wiki page: ZINC-22 Clean Up in Jan 2022
- 1. About 47.5 M 3D molecules were deleted. This was because of a book keeping problem that was too expensive to fix. If you docked and picked from these 47.5 M compounds, you will still be able to buy them, but they won't look up correctly in cartblanche22. These molecules will be rebuilt, but will have different numbers.
We really did not want to do this, but here we are. All other options were worse.
- 2. We have rebuilt ZINC20 in stock in ZINC-22 aka /zinc-22g/.
- 3. We did an overdue, one-time rearrangement of ZINC-22 3D directories. This was required to make ZINC-22 simpler to explain, and simpler to code.
ZINC-22:One time rearrangement Jan 25 2022. This was completed on Feb 1, 2022.
- 4. We have had a setback. We discovered a book keeping problem that is being fixed (as of Jan 31), but means we will lose about 200 M 3D molecules. We regret this error (obviously) and are working hard to make up for lost time.
- 5. Consequently, ZINC-22 is still at around 3.5 billion and has not moved much during January.
We continue to have a huge backlog of correctly built 3D molecules that we are trying to format for docking.