comparison ob_spectrophore_search.py @ 2:4c9d6b47045c draft

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

1:f0502d809c4b

    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()

2:4c9d6b47045c

    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()