README.md

Optimise HTVS workflows

Optimise batch script(s) for pre-processing of large amounts of ligand data available in public databases such as ZINC and Pubchem etc.

Ligprep pipeline parallelisation with production flags

git clone https://github.com/yetulaxman/htvs.git
cd htvs
sbatch htvs_pipeline.sh

to view the resuts

ls -l data_SMILES

simple test case with parallelisation

git clone https://github.com/yetulaxman/htvs.git
cd htvs
sbatch htvs_parallel.sh

to view the resuts

ls -l data/*.mae

Note: This batch script can also work if you request local fast drive in slurm directives(--gres=nvme:10)

simple test case with Nextflow approach

git clone https://github.com/yetulaxman/htvs.git
cd htvs
sbatch job_nf.sh 

to view the resuts

ls -l results_mae/