Difference between revisions of "ZINC 3D Building"
(Created page with "= Introduction = You can request access to the zinc 3d build repository here: https://github.com/btingle/zinc-3d-build The contents of this github can be found on /nfs/home...")
|Line 30:||Line 30:|
== Usage ==
== Usage ==
Revision as of 18:22, 30 June 2020
You can request access to the zinc 3d build repository here:
The contents of this github can be found on /nfs/home/xyz/btingle/zinc_deploy/zinc-3d-build. There are two top-level bash scripts in this repository that should be used for the 3d building process:
This script exports the SMILES for all substances from a chosen TIN database and annotates them with unique ZINC codes.
export ZINC_PORT=[PORT] export EXPORT_DEST=[DIR] ./export_zinc_ids.bash
ZINC_PORT is the port number of the database on this machine that should be exported from.
EXPORT_DEST is where the annotated smiles/ZINC ID file should be saved.
This script submits jobs on the cluster to build the 3d data for the output of export_zinc_ids.bash
export SMILES_FILE=/local2/3d/export/[SMILES] export TEMPDIR=/local2/3d/build/scratch ./build_3d_smiles.bash
The nodes allocated for these jobs are defined in nodelist.txt.
The output of this script will be in $TEMPDIR/[SMILES].out split into a number of batches. Each batch .tar file contains the output of 5000 jobs. Each job outputs a .tar.gz file containing the results of 3d building for 20 substances.