From bc26e91e74ad56133db5ad4f5b72a8358c9556a2 Mon Sep 17 00:00:00 2001 From: Daniel Schwalbe-Koda Date: Thu, 9 Jul 2020 14:10:31 -0400 Subject: [PATCH] remove mcdock --- scripts/mcdock.py | 29 ----------------------------- 1 file changed, 29 deletions(-) delete mode 100644 scripts/mcdock.py diff --git a/scripts/mcdock.py b/scripts/mcdock.py deleted file mode 100644 index 8be3fc3..0000000 --- a/scripts/mcdock.py +++ /dev/null @@ -1,29 +0,0 @@ -#!/usr/bin/env python -import os -import logging - -from moldocker.utils.parser import MonteCarloDockParser -from moldocker.utils.setup import SetupMonteCarloRun -from moldocker.io.cif import write_cif - - -if __name__ == "__main__": - # parse arguments - parser = MonteCarloDockParser() - args = parser.parse_args() - - setup = SetupMonteCarloRun(args) - setup.make_output() - - if args.subdock: - docker = setup.get_subdocker() - else: - docker = setup.get_docker() - - complexes = docker.dock(args.attempts) - - for idx, cpx in enumerate(complexes): - outpath = os.path.join(args.output, "%04d.cif" % idx) - write_cif(outpath, cpx.pose) - - setup.save_args()