comparison ob_spectrophore_search.py @ 12:aebc671bae78 draft

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

11:e38d865baa37

    Output: parse the target file using the same protocol used to generate the databases in our servers. Physico-chemical properties are computed and stored as metadata in the sdf output file.
    Copyright 2012, Bjoern Gruening and Xavier Lucas
"""
import sys, os
import argparse
import openbabel
openbabel.obErrorLog.StopLogging()
import pybel
import math
import numpy as np

#TODO get rid of eval()

global spectrophore
spectrophore = pybel.ob.OBSpectrophore()

12:aebc671bae78

    Output: parse the target file using the same protocol used to generate the databases in our servers. Physico-chemical properties are computed and stored as metadata in the sdf output file.
    Copyright 2012, Bjoern Gruening and Xavier Lucas
"""
import sys, os
import argparse
import math
import numpy as np

from openbabel import openbabel, pybel
openbabel.obErrorLog.StopLogging()
#TODO get rid of eval()

global spectrophore
spectrophore = pybel.ob.OBSpectrophore()