Mercurial > repos > bgruening > openbabel_spectrophore_search

comparison cheminfolib.py @ 12:afd14e10a318 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 08:35:45 -0400
parents 7133973beaf0
children 9ce9f996b941
comparison
equal deleted inserted replaced
11:d92ada24e4ad 12:afd14e10a318
11 eggs.require('psycopg2') 11 eggs.require('psycopg2')
12 except: 12 except:
13 print('psycopg2 is not available. It is currently used in the pgchem wrappers, that are not shipped with default CTB') 13 print('psycopg2 is not available. It is currently used in the pgchem wrappers, that are not shipped with default CTB')
14 14
15 try: 15 try:
16 import pybel 16 from openbabel import openbabel, pybel
17 import openbabel 17 openbabel.obErrorLog.StopLogging()
18 except: 18 except:
19 print('OpenBabel could not be found. A few functions are not available without OpenBabel.') 19 print('OpenBabel could not be found. A few functions are not available without OpenBabel.')
20 20
21 from multiprocessing import Pool 21 from multiprocessing import Pool
22 import glob, tempfile, re 22 import glob, tempfile, re