Official file locations

This document describes where files live, officially, on the cluster.

Lost and found

Are these needed?

/mnt/nfs/exc/zinc22/dude-xtract 

- Backups =

/nfs/exc/zinc22/psql-backups - TIN database backups
/nfs/exc/backups/  - infrastructure backups
/nfs/exc/bet - bet backups

By disk

50-mer tarballs

/nfs/exb/zinc22/tarballs - raw 50-mer tarballs Aug 26, 2020 to May 2021. location 1
/nfs/exc/zinc23/tarballs - raw 50-mer tarballs Mar 30, 2021 to June 2021. location 2.
/nfs/exe/zinc23/tarballs - raw 50-mer tarballs July 2021 to Dec 2021. location 3.
/nfs/exd/zinc22/tarballs - copy (mirror) of location 1
/nfs/exe/zinc22/tarballs - copy (mirror) of location 2
/nfs/exf/zinc22/tarballs - copy (mirror) of location 3

5000-mer tarballs

/nfs/exd/zinc-22?/ - 5000-mer tarballs, location 1. t-x
/nfs/exc/zinc-22?/ - 5000-mer tarballs, location 2. h-s
/nfs/exe/zinc-22?/ - 5000-mer tarballs, location 3. a-g
/wynton/group/bks/zinc-22?/ - copy (mirror) or locations 1,2,3
Also mirrored on AWS.

/nfs/exe/2d/ - raw smiles from vendors. (used to be in /nfs/db5/2d/)

By Topic

2D SMILES

/nfs/exb/rawsmiles/

3D

/nfs/exa/zinc22/3D

By Location

disk	what	notes
db2	SSD 76TB /124TB	fine tranches, smallworld
db3	SSD 118TB / 124 TB	work
db5	SSD 124TB / 124TB	smiles, zinc22
ex9	asdfasdf	lots
exa	qwer34	lots
exb	275 TB / 275 TB	zinc22 tarballs
exc	275 TB / 275 TB	zinc22 dockable
exd	275 TB / 275TB	consolidate ex1-ex8

/nfs/exb/zinc22

This is where 3D databases of ZINC22 live. Within

• The raw tarballs go in /nfs/exb/zinc22/tarballs/
• 2D SMILES go

/nfs/exc/dock/zinc22

This is where the dockable version of zinc22 lives. It is organized by fine tranche HxxPyyy