Re: [InChI-discuss] InChI, suggestion license adjustment

[Norwid B. <nb...@ya...>]

Hello,

On Thu, 14 Oct 2021 11:13:55 +0200
Michael Banck <mb...@de...> wrote:

> 
> Debian is certainly happy to run any provided test suites to make sure
> that the Debian packages are compliant.

This is a mantra of Debian I'm used to.  It may take a bit of extra
time; but when shipped, it is solid.

>  
> > InChI trust offers to certify[1] the correct implementation for $US
> > 5k pear year.  Right  now, I do not remember a program's manual,
> > either open source (like OpenBabel, RDKit), or close source (like
> > ChemDraw, Marvin) which mentions/advertises that they passed
> > successfully such an audit.  But maybe you, or other subscribers here?  
> 
> Are you saying Debian would have to pay 5000 USD to even access the test
> suite? Or is the test suite available (where?), but just formal
> certification costs that amount?
> 
> At least in the current INCHI-1-SRC.zip download I cannot find a test
> suite, which is certainly a bit weird for an aspiring industry standard.

This a question InChI trust may answer.

My observation is, page

https://www.inchi-trust.org/downloads/

provides archive INCHI-1-TEST.zip (last time I downloaded it, the
md5sum was 1e13161a1b707d17b43400a9c738e291).  If unzipped, `tree`
states

```
.
├── readme.txt
├── samples
│   ├── Misc
│   │   ├── Samples.sdf.gz
│   │   └── Samples.zip
│   ├── readme.txt
│   ├── TechMan
│   │   ├── SamplesTechMan.sdf.gz
│   │   └── SamplesTechMan.zip
│   └── UserGuide
│       └── samples_UserGuide.zip
└── test
    ├── inchify_InChI_TestSet.cmd
    ├── inchify_zzp.cmd
    ├── readme.txt
    ├── test-datasets.zip
    └── test-results.zip
```

Archive test-datasets.zip contains files zzp.sdf (96 entries), and
InChI_TestSet.sdf (2186  entries); on occasion, these are conceptual,
rather than about specific molecules you can store in a bottle.  Both
files are set in the v2000 dialect.

Back then, only a subset of the entries provided by the larger
collection were used by mine in line of

```bash
./inchi-1 test.sdf -auxnone -tabbed -key
```

with InChI trust's reference executable (cf. INCHI-1-BIN.zip) to
generate a permanent record.  For the intended comparison with the
assignments provided by an other program, as a first check point,
this constrained contribution was good enough.  I only speculate
InChI trust's «test suite» is much more, than this.

Norwid