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test-set's Introduction

Open Babel

GitHub release Download Open Babel Travis CI Google Scholar Citations

Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It's an open, collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas.

  • Ready-to-use programs, and complete programmer's toolkit
  • Read, write and convert over 90 chemical file formats
  • Filter and search molecular files using SMARTS and other methods
  • Generate 2D and 3D coordinates for SMILES, InChI and other formats
  • Supports molecular modeling, cheminformatics, bioinformatics, organic chemistry, inorganic chemistry, solid-state materials, nuclear chemistry...

Open Babel is distributed under the GNU General Public License (GPL). This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation version 2 of the License. Full details can be found in the file "COPYING" which should be included in your distribution.

For more information, check the Open Babel website.

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test-set's Issues

The following tests FAILED

git clone --depth 1 git://github.com/openbabel/openbabel.git

make test

[...]
7 tests failed out of 133
Total Test time (real) = 46.08 sec
The following tests FAILED:
44 - test_isomorphism_5 (Failed)
45 - test_isomorphism_6 (Failed)
49 - test_rotor_2 (Failed)
50 - test_rotor_3 (Failed)
51 - test_rotor_4 (Failed)
100 - test_ffgaff_1 (Failed)
129 - pytest_sym (Failed)
Errors while running CTest

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