comparison ob_addh.py @ 12:50ca8845e7f5 draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"

11:854a7a169623

    Input:  Molecule file
    Output: Molecule file with hydrogen atoms added at the target pH.
"""
import sys, os
import argparse
import openbabel
openbabel.obErrorLog.StopLogging()
import pybel

def parse_command_line(argv):
    parser = argparse.ArgumentParser()
    parser.add_argument('--iformat', type=str, default='sdf' , help='input file format')
    parser.add_argument('-i', '--input', type=str, required=True, help='input file name')

12:50ca8845e7f5

    Input:  Molecule file
    Output: Molecule file with hydrogen atoms added at the target pH.
"""
import sys, os
import argparse

from openbabel import openbabel, pybel
openbabel.obErrorLog.StopLogging()

def parse_command_line(argv):
    parser = argparse.ArgumentParser()
    parser.add_argument('--iformat', type=str, default='sdf' , help='input file format')
    parser.add_argument('-i', '--input', type=str, required=True, help='input file name')