Creating Maps on SmallWorld

Written by Jennifer Young on April 10, 2019

Install

Step 1: Create the /sw directory

SmallWorld requires a /sw directory which contains /anon and /maps The /sw directory is located on n-9-22 in /srv/db4

This directory contains: The /anon directory contains pre-computed subgraphs The /maps directory contains text files computed by SmallWorld that map your molecules of choice to the corresponding nodes in the anonymous graph index

Run

Step 1: Set SWDIR environment variable

Determine where the /sw directory with the /anon and /maps directory and if using csh, set the SWDIR variable using

   setenv SWDIR /srv/db4

If using bash, set the SWDIR variable using

   export SWDIR=/srv/db4

Step 2: Generate the map files

Run sw.jar to convert your smiles file into a map file.

(Optional: use the time command to see how long this takes)

(Optional: tee your results into a log file to check progress)

Here is an example where wait-ok.smi is your .smi file to map:

   (time java -jar /opt/nextmove/sw.jar map /mnt/nfs/ex9/work/smallworld/wait-ok.smi 
   -T /mnt/nfs/ex9/work/smallworld/scratch_sw 
   -o /mnt/nfs/ex9/work/smallworld/wait-ok.anon.map 
   -u /mnt/nfs/ex9/work/smallworld/wait-ok.anon.unmapped)
    |& tee /mnt/nfs/ex9/work/smallworld/wait-ok_log

For now, generate the map files in the /mnt/nfs/ex9/work/smallworld directory so they can be easily moved to the maps directory when the server is restarted