Source code for

#!/usr/bin/env python
# -*- coding: utf-8 -*-
"""This module contains functions for computing eSCORE


   pip install barnaba # tested with barnaba==0.1.7


    $ baRNAba ESCORE --pdb ../test/1a9n.pdb --ff /Users/magnus/work/opt/barnaba/barnaba_201128/test/data/1S72.pdb
    # your output will be written to files with prefix outfile.ESCORE
    # KDE computed. Bandwidth=  0.25  using 10655 base-pairs# Loaded sample ../test/1a9n.pdb

    #     Frame       ESCORE
              0   4.1693e-01

The eSCORE could be also accessed via Python::

     from barnaba import escore
     Escore = escore.Escore([path_to_pdb])
     # see example_12_escore.ipynb of barnaba package

It does not work on M1 mac (problem to compile mdtraj).

import os
from shutil import copyfile
from import run_command
from import PDBFile
from import ProgramWrapper
from rna_tools.rna_tools_config import baRNAba_data_PATH

import subprocess

[docs] def exe(cmd): o = subprocess.Popen( cmd, shell=True, stdout=subprocess.PIPE, stderr=subprocess.PIPE) out = err = return out, err
[docs] class eSCORE(ProgramWrapper): """ Wrapper class for eSCORE """ def __init__(self): super(eSCORE, self).__init__()
[docs] def run(self, path_to_pdb, verbose=False): copyfile(path_to_pdb, self.sandbox_dir + os.sep + 'query.pdb') old_pwd = os.getcwd() #print baRNAba.parse() ## someday! os.chdir(self.sandbox_dir) self.log('eSCORE::start for %s' % self.sandbox_dir + '/query.pdb', verbose=verbose) # baRNAba ESCORE --pdb ../test/1a9n.pdb --ff /Users/magnus/work/opt/barnaba/barnaba_201128/test/data/1S72.pdb #TOFIX! baRNAba_data_PATH='/home/mqapRNA/mqaprna_env/opt/barnaba/examples/DATA/1S72.pdb' cmd = 'barnaba ESCORE -o log.txt --ff ' + baRNAba_data_PATH + ' --pdb ' + self.sandbox_dir + '/query.pdb &> /dev/null' if verbose: print(cmd) exe(cmd) self.log(cmd, verbose=verbose) self.log('eSCORE::Run finished', verbose=verbose) for line in open(self.sandbox_dir + '/log.txt.ESCORE.out'): if not line.startswith('#'): score = line.strip().split()[1] # 0 4.1693e-01 # 0.41693 os.chdir(old_pwd) return float(score)
[docs] def main(): wrapper = eSCORE() try: result ='../test' + os.sep + '1a9n.pdb')) print(result) except Exception as e: print(e) finally: #wrapper.cleanup() pass
if '__main__' == __name__: main()