https://github.com/openbabel/test-set

Open Babel test files
https://github.com/openbabel/test-set

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Open Babel test files

• Host: GitHub
• URL: https://github.com/openbabel/test-set
• Owner: openbabel
• Created: 2012-06-25T02:37:54.000Z (over 12 years ago)
• Default Branch: master
• Last Pushed: 2016-02-22T18:35:17.000Z (over 8 years ago)
• Last Synced: 2024-03-25T20:05:42.663Z (8 months ago)
• Language: TeX
• Size: 30.9 MB
• Stars: 2
• Watchers: 3
• Forks: 1
• Open Issues: 0
• Metadata Files:
  • Readme: README

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README

        
Open Babel Test Suite: 2005-06-01

---------------------------------

This repositry is an open resource for the purposes of test molecules,

scripts and results in various chemical file formats.

For more information, check: 

Many file formats have formal specifications (e.g., CML or PDB) but

realistically, such specifications evolve, many files are passed

around which do not adhere to these specifications, and without

example reference files, the details of file format specifications are

not always clear.

Importantly these files can be used for testing import/export routines

in many chemical programs, not just Open Babel. By providing such a

resource, we hope that developers of chemical software will minimize

bugs when translating chemical and molecular data between different

file formats and different representations. Additionally, we hope to

encourage the community of chemical software developers to support

open, well-defined file formats to facilitate interconversion and

collaboration in the chemical sciences.

The molecules may or may not have different copyrights than the entire

Open Babel distribution. As such, we will distribute them

separately -- they may be distributed freely but are not "open source"

or "free software" or distributed under the Open Babel GNU GPL.

The organization of this directory may change over time and there will

eventually be additional documentation on the origins of all test files

and documentation on running the various regression tests.

* original/     The test molecules themselves.

		(See original/README for more info.)

* nonstandard/  Test molecules that do not necessarily meet published standards

		(e.g., PDB files, MDL Molfiles, CML ...

		 See nonstandard/README for more info.)

* invalid/	Completely invalid files, which should be rejected.

		(See invalid/README for more info.)

* files/	Directory for result files created by running the

		tests (subdirectories for: file-format/files)

* others/       Files not currently part of the "canonical" test set.

* scripts/	Scripts for running the Open Babel test set.

* test.sh	The main Open Babel test set harness.

* results-DATE.txt	Result files organized by the date run.

		These include the version/usage info from babel, info

		on the machine running the tests and then the output

		and errors from running the tests. In particular, look

		for crashes and errors from the roundtrip test program.

Additionally, end users may not wish to download a potentially large

test suite. To use, either uncompress and create a link in your

openbabel/test/ directory to this as "test-set"

For example:

> tar xvzf openbabel-tests-20030223.tar.gz	# uncompress the test files

...

> cd openbabel-1.100.2/test			# go to your openbabel source

> ln -s ../../openbabel-tests-20030223 test-set	# create the link

> make check					# run the tests

The following directories are depreciated and may be found in the CVS

repository, but not necessarily in distributed test sets.

* testMols/     Previous directory structure.