ZINC-22:One time rearrangement Jan 25 2022: Difference between revisions

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[[Category:ZINC-22-news]]
[[Category:News]]

Latest revision as of 16:24, 23 May 2024

We are executing a one-time rearrangement of ZINC-22 3D files as follows. 
I am sorry, this is very nerdy. The TL;DR version is: 
a. we have moved (are moving) files to make ZINC-22 easier to use.
b. some of your jobs that are running from 4pm Tuesday to 4pm Wednesday may fail as these files move
c. when complete, please use the new SDI files we will announce to run slices that failed. 

OK. longer version:

Background
--------------
For the first 6-8 months, we stored tgz files directly in the H??[PM]??? directories. thus H??[PM]???/*.tgz

We then moved to a structure where tgz files are stored in 26 subdirectories [a-z] under H??[PM]???, thus H??[PM]???/[a-z]/*.tgz

We are doing a one-time rearrangement to homogenize the treatment as follows


cd H??[PM]???
if (! -d "a") then
   mkdir a
   mv *.tgz aendif  

so that all tgz files are now in H??[PM]???/[a-z]/*.tgz  and never in H??[PM]???/*.tgz. 

This change was long overdue and is important for making ZINC-22 easy to download. We are updating Wynton and AWS at the same time. 

There was never going to be a great time to do this, as many of you are using ZINC-22, so we just did it today. 

When complete, we will 
a. tell you it is complete
b. create new SDI files and tell you about them. 

When complete, some SDI files will no longer work. 
If you have a job running, some of your jobs may fail as the files get moved. 
The solution is to use the new SDI files and to dock them again.

This change affects 100s of millions (but not billions) of molecules.We regret the inconvenience, but it had to be done.