- Committer: chrismorl
- Date: 2012-10-17 19:28:33 UTC
- Revision ID: svn-v4:86f38270-e075-4da6-bf68-7dcd545c500b:openbabel/trunk:5041
Make the extraction of metadata in gaussformat more robust
| Filename | Latest Rev | Last Changed | Committer | Comment | Size | ||
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cmltest
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258 | 20 years ago | petermr | tests for CML - both directions and roundtripping. |
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files
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560 | 18 years ago | ghutchis | * test/files/: New subdirectory to contain |
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inchi
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1027 | 17 years ago | chrismorl | InChI updtates and test program |
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aligntest.cpp |
3307 | 12 years ago | baoilleach | align.cpp, opalign.cpp, aligntest.cpp: Fix a bug w | 9.1 KB |
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aromatest.cpp |
2802 | 13 years ago | ghutchis | Update website to openbabel.org (long overdue). | 2.9 KB |
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aromatic.pl |
570 | 18 years ago | ghutchis | Moved aromatest to aromatic (makes for better summ | 336 bytes |
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atom.cpp |
2802 | 13 years ago | ghutchis | Update website to openbabel.org (long overdue). | 2.3 KB |
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automorphismtest.cpp |
3223 | 12 years ago | baoilleach | Housekeeping task. Set svn:eol-style to native as | 2.6 KB |
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bond.cpp |
2934 | 13 years ago | baoilleach | Revert debug code mistakenly committed in r4305. | 1.6 KB |
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buildertest.cpp |
3482 | 12 years ago | baoilleach | test/buildertest.cpp, test/ffmmff94.cpp: Ensure th | 3.6 KB |
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canonconsistenttest.cpp |
3223 | 12 years ago | baoilleach | Housekeeping task. Set svn:eol-style to native as | 2.6 KB |
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canonstabletest.cpp |
3223 | 12 years ago | baoilleach | Housekeeping task. Set svn:eol-style to native as | 2.1 KB |
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cansmi.cpp |
2802 | 13 years ago | ghutchis | Update website to openbabel.org (long overdue). | 3.1 KB |
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cansmiles_shuffle.sh |
2405 | 14 years ago | baoilleach | * Set svn:eol-style to native for all text files. | 2.3 KB |
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charge-gasteiger.cpp |
3223 | 12 years ago | baoilleach | Housekeeping task. Set svn:eol-style to native as | 5.5 KB |
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charge-mmff94.cpp |
3223 | 12 years ago | baoilleach | Housekeeping task. Set svn:eol-style to native as | 5.5 KB |
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cistranstest.cpp |
2405 | 14 years ago | baoilleach | * Set svn:eol-style to native for all text files. | 9.6 KB |
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CMakeLists.txt |
3590 | 11 years ago | th9 | cmake: Use LIB_SUFFIX also for tests and tools | 8.5 KB |
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cml.sh |
1644 | 16 years ago | baoilleach | Revert of r2347: I had set eol:native instead of e | 447 bytes |
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cmlreadfile.cpp |
2802 | 13 years ago | ghutchis | Update website to openbabel.org (long overdue). | 2.8 KB |
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conversion.cpp |
2802 | 13 years ago | ghutchis | Update website to openbabel.org (long overdue). | 3.1 KB |
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datatest.cpp |
2802 | 13 years ago | ghutchis | Update website to openbabel.org (long overdue). | 1.5 KB |
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ffgaff.cpp |
3223 | 12 years ago | baoilleach | Housekeeping task. Set svn:eol-style to native as | 5.2 KB |
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ffghemical.cpp |
2802 | 13 years ago | ghutchis | Update website to openbabel.org (long overdue). | 5.2 KB |
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ffmmff94.cpp |
3482 | 12 years ago | baoilleach | test/buildertest.cpp, test/ffmmff94.cpp: Ensure th | 5.4 KB |
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ffuff.cpp |
2802 | 13 years ago | ghutchis | Update website to openbabel.org (long overdue). | 5.2 KB |
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formalcharge.cpp |
2802 | 13 years ago | ghutchis | Update website to openbabel.org (long overdue). | 3.8 KB |
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format.cpp |
2802 | 13 years ago | ghutchis | Update website to openbabel.org (long overdue). | 1.9 KB |
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formula.cpp |
3441 | 12 years ago | dleidert | Fix several typos: s/output/output/g s/Preceeding | 6.8 KB |
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generate.sh |
2405 | 14 years ago | baoilleach | * Set svn:eol-style to native for all text files. | 616 bytes |
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graphsymtest.cpp |
2728 | 13 years ago | timvdm | Move canonical coding from graphsym[h,cpp] to cano | 9.5 KB |
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implicitHtest.cpp |
3223 | 12 years ago | baoilleach | Housekeeping task. Set svn:eol-style to native as | 1.1 KB |
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inchi.pl |
2405 | 14 years ago | baoilleach | * Set svn:eol-style to native for all text files. | 378 bytes |
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inchi2.pl |
2405 | 14 years ago | baoilleach | * Set svn:eol-style to native for all text files. | 392 bytes |
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inchiwrite.cpp |
2802 | 13 years ago | ghutchis | Update website to openbabel.org (long overdue). | 3.6 KB |
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internalcoord.cpp |
2802 | 13 years ago | ghutchis | Update website to openbabel.org (long overdue). | 1.6 KB |
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invalidsmarts.cpp |
2802 | 13 years ago | ghutchis | Update website to openbabel.org (long overdue). | 4.2 KB |
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invalidsmiles.cpp |
2802 | 13 years ago | ghutchis | Update website to openbabel.org (long overdue). | 4.5 KB |
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isomorphismtest.cpp |
3223 | 12 years ago | baoilleach | Housekeeping task. Set svn:eol-style to native as | 6.5 KB |
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iterators.cpp |
3403 | 12 years ago | th9 | test/iterators.cpp: Remove unused variable | 4.4 KB |
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logp_psa.cpp |
2802 | 13 years ago | ghutchis | Update website to openbabel.org (long overdue). | 3.2 KB |
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lssrtest.cpp |
3223 | 12 years ago | baoilleach | Housekeeping task. Set svn:eol-style to native as | 6.3 KB |
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math.cpp |
2802 | 13 years ago | ghutchis | Update website to openbabel.org (long overdue). | 11.1 KB |
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mmff94validate.cpp |
2802 | 13 years ago | ghutchis | Update website to openbabel.org (long overdue). | 1.9 KB |
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mol.cpp |
2802 | 13 years ago | ghutchis | Update website to openbabel.org (long overdue). | 4.5 KB |
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obbench.h |
2405 | 14 years ago | baoilleach | * Set svn:eol-style to native for all text files. | 4.2 KB |
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obmolbenchmark.cpp |
2405 | 14 years ago | baoilleach | * Set svn:eol-style to native for all text files. | 953 bytes |
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obtest.h |
2713 | 13 years ago | timvdm | test/obtest.cpp: When using OB_COMPARE, show both | 1.8 KB |
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phmodel.cpp |
2802 | 13 years ago | ghutchis | Update website to openbabel.org (long overdue). | 10.3 KB |
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README |
429 | 18 years ago | ghutchis | * test/*: New test "harness" using Perl, i | 781 bytes |
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residue.cpp |
2802 | 13 years ago | ghutchis | Update website to openbabel.org (long overdue). | 7.6 KB |
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ringtest.cpp |
2802 | 13 years ago | ghutchis | Update website to openbabel.org (long overdue). | 6.9 KB |
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rotortest.cpp |
3223 | 12 years ago | baoilleach | Housekeeping task. Set svn:eol-style to native as | 4.7 KB |
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roundtrip.cpp |
2802 | 13 years ago | ghutchis | Update website to openbabel.org (long overdue). | 7 KB |
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shuffletest.cpp |
3400 | 12 years ago | th9 | test/shuffletest.cpp: Fix comparison between signe | 17.2 KB |
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smartsparse.cpp |
2802 | 13 years ago | ghutchis | Update website to openbabel.org (long overdue). | 2 KB |
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smartstest.cpp |
2802 | 13 years ago | ghutchis | Update website to openbabel.org (long overdue). | 7.4 KB |
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smilesmatch.cpp |
2802 | 13 years ago | ghutchis | Update website to openbabel.org (long overdue). | 3.1 KB |
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smilestest.cpp |
2891 | 13 years ago | timvdm | Fix a bug for canonical smiles with cis/trans bond | 13.3 KB |
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spectrophoretest.cpp |
3223 | 12 years ago | baoilleach | Housekeeping task. Set svn:eol-style to native as | 23.7 KB |
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squareplanartest.cpp |
2405 | 14 years ago | baoilleach | * Set svn:eol-style to native for all text files. | 6 KB |
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stereoperceptiontest.cpp |
3313 | 12 years ago | baoilleach | stereoperceptiontest.cpp: Fix trivial warning with | 14.6 KB |
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stereotest.cpp |
2703 | 13 years ago | timvdm | More optimizations for automorphisms/canonical cod | 15.8 KB |
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strip.cpp |
2802 | 13 years ago | ghutchis | Update website to openbabel.org (long overdue). | 4.2 KB |
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tautomertest.cpp |
3483 | 12 years ago | baoilleach | Housekeeping task: Set eol-style to native for all | 2 KB |
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test-set.sh |
1644 | 16 years ago | baoilleach | Revert of r2347: I had set eol:native instead of e | 488 bytes |
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test_depiction.sh |
2886 | 13 years ago | timvdm | Add OBDepict unit testing using ImageMagick utilit | 549 bytes |
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test_pybel.py |
2405 | 14 years ago | baoilleach | * Set svn:eol-style to native for all text files. | 921 bytes |
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testbabel.py |
3157 | 12 years ago | baoilleach | test/testbindings.py,testsym.py,testbabel.py: Appl | 3.6 KB |
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testbindings.py |
3579 | 11 years ago | th9 | test: Fix PyBel import in tests There is now only | 1.5 KB |
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testexample.py |
2405 | 14 years ago | baoilleach | * Set svn:eol-style to native for all text files. | 1021 bytes |
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testfastsearch.py |
2405 | 14 years ago | baoilleach | * Set svn:eol-style to native for all text files. | 1.7 KB |
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testkekule.py |
2829 | 13 years ago | timvdm | src/canon.cpp: Add support for spin multiplicity a | 5.6 KB |
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testsmartssym.py |
3255 | 12 years ago | baoilleach | Potential ABI/API change: Check parsmart.h parsma | 4.1 KB |
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testsym.py |
3439 | 12 years ago | baoilleach | test/testsym.py: Add test case for r4768. Checks t | 14.8 KB |
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testunique.py |
2405 | 14 years ago | baoilleach | * Set svn:eol-style to native for all text files. | 1.6 KB |
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tetrahedraltest.cpp |
2405 | 14 years ago | baoilleach | * Set svn:eol-style to native for all text files. | 6.4 KB |
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tetranonplanartest.cpp |
2405 | 14 years ago | baoilleach | * Set svn:eol-style to native for all text files. | 2.7 KB |
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tetraplanartest.cpp |
2405 | 14 years ago | baoilleach | * Set svn:eol-style to native for all text files. | 3.2 KB |
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uniqueidtest.cpp |
3402 | 12 years ago | th9 | test/uniqueidtest.cpp: Fix comparison between sign | 4.3 KB |
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unitcell.cpp |
2802 | 13 years ago | ghutchis | Update website to openbabel.org (long overdue). | 9.9 KB |
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zipstream.cpp |
2802 | 13 years ago | ghutchis | Update website to openbabel.org (long overdue). | 3.1 KB |
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