How To Use Rsync - Revision history

Jgutierrez6 at 20:37, 4 October 2024

2024-10-04T20:37:06Z

← Older revision		Revision as of 20:37, 4 October 2024
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	* --include=”PATTERN”: includes files that are of the same pattern as “*.smi”		* --include=”PATTERN”: includes files that are of the same pattern as “*.smi”
	* --exclude=”PATTERN”: excludes everything that isn’t “*.smi”		* --exclude=”PATTERN”: excludes everything that isn’t “*.smi”
	You can check what files you can download by excluding the destination folder and removing the “include” and “exclude” options		You can check what files you can download by excluding the destination folder and removing the “include” and “exclude” options.

			You can also use "--dry-run" to simulate what you're about to download.

Jgutierrez6 at 20:23, 4 October 2024

2024-10-04T20:23:14Z

@@ Line 1: / Line 1: @@
 == New Notes ==
 === List Available Directories for Download ===
 <source>
 rsync --list-only rsync://files.docking.org
 </source>
 == Old Notes ==

Jgutierrez6 at 20:17, 4 October 2024

2024-10-04T20:17:27Z

← Older revision		Revision as of 20:17, 4 October 2024
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	== How ~~to download zinc~~-22 ~~using rsync~~ ==		== 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

Jgutierrez6: 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..."

2024-10-04T20:09:22Z

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..."

New page

== 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.

[[Category:ZINC22]]