rvhonorato / haddock_pycompss

Introduction

pending

Instructions

Clone the repository with:

git clone --recursive http://github.com/bioexcel/haddock_pycompss

$ python3 haddock_workflow.py -h
usage: haddock_workflow.py [-h]
                           [--log-level {DEBUG,INFO,WARNING,ERROR,CRITICAL}]
                           [--local] 
                           --nproc NPROC 
                           --patch {cm,ranair,ti,ti5,refb} 
                           --container-type {singularity,docker} 
                           --bm5-path BM5_PATH 
                           --image IMAGE

optional arguments:
  -h, --help            show this help message and exit
  --log-level {DEBUG,INFO,WARNING,ERROR,CRITICAL}
  --local               Set the workflow to local, this is used solely for
                        debug purposes
  --nproc NPROC         Number of processors to be used, this value will be
                        given to HADDOCK
  --patch {cm,ranair,ti,ti5,refb}
                        Which benchmark patch should be applied
  --container-type {singularity,docker}
                        foo help
  --bm5-path BM5_PATH
  --image IMAGE

Patches

These are edits to the run.cns for specific scenarios, located at BM5-clean/HADDOCK-ready/data

• cm - center-of-mass restraints
• ranair - random restraints
• ti - true interface
• ti5 - true interface 5A cutoff
• refb -