Mercurial > repos > bgruening > openbabel_compound_convert
comparison cheminfolib.py @ 13:db1d1e4658ea draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author | bgruening |
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date | Tue, 28 Jul 2020 12:03:22 +0000 |
parents | 3d836f9f9754 |
children | e1143f22d3af |
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12:102a982bde5b | 13:db1d1e4658ea |
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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 |