How To Use Rsync: Difference between revisions
Jgutierrez6 (talk | contribs) (Created page with "== How to download zinc-22 using rsync == Ok, you can try this rsync -Larv --include='*/' --include='[a-z]/H[01]?*-*db2.tgz' --exclude='sets' --exclude='*' --verbose rsync://files.docking.org/ZINC22-3D/zinc-22<?> . (all on one line) where <?> is d g h i k l m n o p q r s t u v x n is 50% of the database x is 25% g is "informer set" This will get you all molecules in the "?" layer of ZINC-22. with the db2 format. If you want sdf, mol2 or pdbqt, just change db2...") |
Jgutierrez6 (talk | contribs) mNo edit summary |
||
| Line 1: | Line 1: | ||
== How | == New Notes == | ||
=== List Available Directories for Download === | |||
<source> | |||
rsync --list-only rsync://files.docking.org | |||
</source> | |||
== Old Notes == | |||
=== How To Download ZINC-22 Using Rsync === | |||
Ok, you can try this | Ok, you can try this | ||
Revision as of 20:17, 4 October 2024
New Notes
List Available Directories for Download
rsync --list-only rsync://files.docking.orgOld Notes
How To Download ZINC-22 Using Rsync
Ok, you can try this
rsync -Larv --include='*/' --include='[a-z]/H[01]?*-*db2.tgz' --exclude='sets' --exclude='*' --verbose rsync://files.docking.org/ZINC22-3D/zinc-22<?> .
(all on one line)
where <?> is d g h i k l m n o p q r s t u v x n is 50% of the database x is 25% g is "informer set"
This will get you all molecules in the "?" layer of ZINC-22. with the db2 format. If you want sdf, mol2 or pdbqt, just change db2 into the relevant one.
We recommended starting with < H20 (thus H[01]? above) . Once you have up to H19, add H20, H21 progressively. Each is typically 50% bigger than the previous one. H25 and H26 together are more than 60% of the database. You can do a lot of productive docking with H13-H16 (fragment-like) and H17-H19 (small lead like).
The layers have no meaning, other than they allow us to prepare the database independently in steps. If you want only a subset, then you could try using the 3D tranche browser in cartblanche22.docking.org to make a precise selection.
I hope this helps.