How to download zinc-22 using rsync

Revision as of 22:47, 9 March 2022 by Frodo (talk | contribs) (asdf)
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Ok, you can try this

mkdir zinc-22d
pushd zinc-22d
rsync -Larv --include='*/' --include='zinc-22d/' --include='[a-z]/H*-*-*db2.tgz' --exclude='*' --verbose rsync:// .

This will get you all molecules in the "d" layer of ZINC-22. with the db2 format. If you want sdf, mol2 or pdbqt, just change db2 into the relevant one.

There are more layers, currently, we have d g h i k l m n o p q r s t u v x 

n is biggest x is second the rest are modest. 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 to make a precise selection. 

I hope this helps.