Official file locations

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

Lost and found

Are these needed?


- 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





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


This is where 3D databases of ZINC22 live. Within

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


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