Mercurial > repos > bgruening > openbabel_remove_protonation_state

comparison ob_spectrophore_search.py @ 12:bf4e668b6690 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 08:41:46 -0400
parents 1c010e7479df
children b578d0c101cd
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11:5dc2a6cd6da1 12:bf4e668b6690
4 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. 4 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.
5 Copyright 2012, Bjoern Gruening and Xavier Lucas 5 Copyright 2012, Bjoern Gruening and Xavier Lucas
6 """ 6 """
7 import sys, os 7 import sys, os
8 import argparse 8 import argparse
9 import openbabel
10 openbabel.obErrorLog.StopLogging()
11 import pybel
12 import math 9 import math
13 import numpy as np 10 import numpy as np
14 11
12 from openbabel import openbabel, pybel
13 openbabel.obErrorLog.StopLogging()
15 #TODO get rid of eval() 14 #TODO get rid of eval()
16 15
17 global spectrophore 16 global spectrophore
18 spectrophore = pybel.ob.OBSpectrophore() 17 spectrophore = pybel.ob.OBSpectrophore()
19 18