News of 2024-09 Sept: Difference between revisions
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== zinc-22a has been pushed public == | == zinc-22a has been pushed public == | ||
This is the Enamine in stock infomer set. | This is the Enamine in stock infomer set. | ||
All H numbers are updated but H26, H27, H29 may be incomplete (we are double-checking / updating). | |||
(you can see by going to cartblanche / tranche browser 2d / layer a only. and you will see what is missing in H26, H27, H29.) | |||
should be updated by the end of the weekend | |||
== sets and dirs updated == | |||
everywhere including tgz files. | |||
== Some db2.gz files were incorrectly mol2.tgz files - IN PROGRESS == | == Some db2.gz files were incorrectly mol2.tgz files - IN PROGRESS == | ||
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Here are the affected tranches: | Here are the affected tranches: | ||
# | # tranche, source#, (#in_db_but_wrong), comment | ||
<pre> | <pre> | ||
zinc-22n H22P080 8.33M (4.0M). | zinc-22n H22P080 8.33M (4.0M). almost finished - may be visible | ||
zinc-22n H23P130 18.4M (9.8M). | zinc-22n H23P130 18.4M (9.8M). preparing to update | ||
zinc-22n H24P030 18.4M (11.0M) | zinc-22n H24P030 18.4M (11.0M) update in progress | ||
zinc-22n H24P040 19.8M (11.9M) | zinc-22n H24P040 19.8M (11.9M) update in progress | ||
zinc-22n H25P080 44.35M (27.2M) | zinc-22n H25P080 44.35M (27.2M) preparing to update | ||
</pre> | </pre> | ||
A total of 11100 db2.tgz (that contain mol2 but should contain db2) were found. Thanks to the lab of Jens Carlsson and especially Israel Cabeza de Vaca for help with this! | A total of 11100 db2.tgz (that contain mol2 but should contain db2) were found. Thanks to the lab of Jens Carlsson and especially Israel Cabeza de Vaca for help with this! | ||
| Line 24: | Line 29: | ||
* Aug 28, 2024 - these tranches were deleted on BKSlab, AWS and Wynton | * Aug 28, 2024 - these tranches were deleted on BKSlab, AWS and Wynton | ||
* Sep 1, 2024 - rebuilding started | * Sep 1, 2024 - rebuilding started | ||
* Sep 13, 2024 - installation of new files has started. Will take a week. | |||
* Oct 1, 2024 - start installing new files | * Oct 1, 2024 - start installing new files | ||
* Nov 1, 2024 - update complete. make announcement on twitter. | * Nov 1, 2024 - update complete. make announcement on twitter. | ||
| Line 58: | Line 64: | ||
/proj/zinc22/zinc22/zinc-22t/H25/H25P220/l/H25P220-M-taaaal.db2.tgz repaired 7% DONE | /proj/zinc22/zinc22/zinc-22t/H25/H25P220/l/H25P220-M-taaaal.db2.tgz repaired 7% DONE | ||
/proj/zinc22/zinc22/zinc-22t/H25/H25P220/k/H25P220-M-taaaak.db2.tgz repaired 100% DONE | /proj/zinc22/zinc22/zinc-22t/H25/H25P220/k/H25P220-M-taaaak.db2.tgz repaired 100% DONE | ||
/proj/zinc22/zinc22/zinc-22t/H24/H24P270/j/H24P270-N-taaanj.db2.tgz repaired | /proj/zinc22/zinc22/zinc-22t/H24/H24P270/j/H24P270-N-taaanj.db2.tgz repaired 100%. DONE. | ||
/proj/zinc22/zinc22/zinc-22x/H22/H22P080/i/H22P080-K-M.sdi.db2.tgz del | /proj/zinc22/zinc22/zinc-22x/H22/H22P080/i/H22P080-K-M.sdi.db2.tgz del | ||
/proj/zinc22/zinc22/zinc-22x/H22/H22P120/i/H22P120-K-L.sdi.db2.tgz del | /proj/zinc22/zinc22/zinc-22x/H22/H22P120/i/H22P120-K-L.sdi.db2.tgz del | ||
Latest revision as of 20:50, 24 September 2024
zinc-22a has been pushed public
This is the Enamine in stock infomer set. All H numbers are updated but H26, H27, H29 may be incomplete (we are double-checking / updating). (you can see by going to cartblanche / tranche browser 2d / layer a only. and you will see what is missing in H26, H27, H29.) should be updated by the end of the weekend
sets and dirs updated
everywhere including tgz files.
Some db2.gz files were incorrectly mol2.tgz files - IN PROGRESS
To correct this problem, we must
- delete the existing tranches
- rebuild the molecules
- put the new files in place, including in AWS
- tell users to download the new versions
Here are the affected tranches:
- tranche, source#, (#in_db_but_wrong), comment
zinc-22n H22P080 8.33M (4.0M). almost finished - may be visible zinc-22n H23P130 18.4M (9.8M). preparing to update zinc-22n H24P030 18.4M (11.0M) update in progress zinc-22n H24P040 19.8M (11.9M) update in progress zinc-22n H25P080 44.35M (27.2M) preparing to update
A total of 11100 db2.tgz (that contain mol2 but should contain db2) were found. Thanks to the lab of Jens Carlsson and especially Israel Cabeza de Vaca for help with this!
- Aug 28, 2024 - these tranches were deleted on BKSlab, AWS and Wynton
- Sep 1, 2024 - rebuilding started
- Sep 13, 2024 - installation of new files has started. Will take a week.
- Oct 1, 2024 - start installing new files
- Nov 1, 2024 - update complete. make announcement on twitter.
27 corrupted files
The following files were corrupted before Sept 4, 2024. They have all now been fixed (repaired) or deleted. (del, deleted) They should be correct on gimel wynton and AWS as of Sept 4, 2024. When a percentage is given, it is an estimate of the number of undamaged molecules that were successfully recovered.
/proj/zinc22/zinc22/zinc-22g/H19/H19P140/a/H19P140-N-xam.db2.tgz del /proj/zinc22/zinc22/zinc-22h/H19/H19P130/a/H19P130-N-xgl.db2.tgz del /proj/zinc22/zinc22/zinc-22i/H19/H19P140/a/H19P140-N-xal.db2.tgz del /proj/zinc22/zinc22/zinc-22n/H25/H25P010/p/H25P010-N-naabbp.db2.tgz repaired 90% DONE /proj/zinc22/zinc22/zinc-22n/H25/H25P160/b/H25P160-K-naaaab.db2.tgz repaired 99% DONE /proj/zinc22/zinc22/zinc-22n/H24/H24P090/a/H24P090-M-nal.db2.tgz del /proj/zinc22/zinc22/zinc-22n/H22/H22P120/r/H22P120-O-naaadr.db2.tgz repaired 84% DONE /proj/zinc22/zinc22/zinc-22n/H22/H22P120/g/H22P120-O-naaaeg.db2.tgz repairing 60% DONE /proj/zinc22/zinc22/zinc-22n/H22/H22P120/x/H22P120-O-naaafx.db2.tgz repairing 10% DONE /proj/zinc22/zinc22/zinc-22n/H22/H22P120/p/H22P120-O-naaafp.db2.tgz repairing 10% DONE /proj/zinc22/zinc22/zinc-22n/H22/H22P120/w/H22P120-O-naaafw.db2.tgz broken? deleted /proj/zinc22/zinc22/zinc-22n/H22/H22P120/n/H22P120-O-naaaen.db2.tgz broken? deleted /proj/zinc22/zinc22/zinc-22n/H22/H22P120/n/H22P120-O-naaafn.db2.tgz repaired 10% DONE /proj/zinc22/zinc22/zinc-22n/H22/H22P120/m/H22P120-O-naaafm.db2.tgz repaired 30% DONE /proj/zinc22/zinc22/zinc-22n/H22/H22P120/t/H22P120-O-naaaft.db2.tgz repaired 15% DONE /proj/zinc22/zinc22/zinc-22n/H22/H22P120/s/H22P120-O-naaafs.db2.tgz repaired 10% DONE /proj/zinc22/zinc22/zinc-22n/H23/H23P390/y/H23P390-N-naaady.db2.tgz repaired 100% DONE /proj/zinc22/zinc22/zinc-22n/H23/H23P230/m/H23P230-N-naacgm.db2.tgz repaired 100% DONE /proj/zinc22/zinc22/zinc-22n/H23/H23M000/i/H23M000-N-naaeqi.db2.tgz repaired 100% DONE /proj/zinc22/zinc22/zinc-22n/H24/H24P320/s/H24P320-N-naaafs.db2.tgz repaired 100% DONE /proj/zinc22/zinc22/zinc-22n/H25/H25P220/a/H25P220-K-nab.db2.tgz del /proj/zinc22/zinc22/zinc-22q/H24/H24M000/l/H24M000-N-qaafyl.db2.tgz repaired 100% DONE /proj/zinc22/zinc22/zinc-22t/H25/H25P220/l/H25P220-M-taaaal.db2.tgz repaired 7% DONE /proj/zinc22/zinc22/zinc-22t/H25/H25P220/k/H25P220-M-taaaak.db2.tgz repaired 100% DONE /proj/zinc22/zinc22/zinc-22t/H24/H24P270/j/H24P270-N-taaanj.db2.tgz repaired 100%. DONE. /proj/zinc22/zinc22/zinc-22x/H22/H22P080/i/H22P080-K-M.sdi.db2.tgz del /proj/zinc22/zinc22/zinc-22x/H22/H22P120/i/H22P120-K-L.sdi.db2.tgz del /proj/zinc22/zinc22/zinc-22x/H22/H22P100/i/H22P100-K-L.sdi.db2.tgz del