[Debichem-devel] Bug#994288: Bug#994288: Bug#994288: libinchi1: feature request, add InChI trust, reference executable

[Norwid Behrnd]

Hello Michael,


On Sat, 18 Sep 2021 20:28:30 +0200
Michael Banck <mbanck at debian.org> wrote:

> Hi,
> 
> On Thu, Sep 16, 2021 at 10:40:02AM +0300, Andrius Merkys wrote:
> > Control: owner -1 !
> > Control: tags -1 + pending
> > 
> > Hi Norwid,
> > 
> > On 2021-09-16 09:26, Norwid Behrnd wrote:  
> > >> Am I right to assume you are requesting here for the 'inchi_main'
> > >> executable being included in Debian packages for inchi?  
> > > 
> > > Yes, this is .true. and you are right.  If technical possible and
> > > InChI trust's license permitting, I would like to install their .sdf
> > > to InChI conversion packaged for Debian such that this may be run
> > > from the CLI.  
> > 
> > Thanks for clarification. I have just packaged the executable in a new
> > binary package, libinchi-bin, it how has to pass the NEW queue.  
> 
> A bit late, but maybe "inchi-bin" or even juust "inchi" would be also
> appropriate?
> 
> 
> Michael

I'm not sure if your question is about how to name the eventual
package, or about how to launch the executable the package provides.

Thanks to the command completion, I was fine to enter just some
characters and toggle on/off some of the parameters,[1] e.g.

./inchi-1 test.sdf -AuxNone -Tabbed -Key

without setting an alias to shorten the call to "inchi" only.  Maybe
in future the authors at InChI trust identify a need to extend the
scope of the program/correct errors in the implementation of the
algorithm.  However, with versions 1.04 (published 2011) -> 1.05
(2017) -> 1.06 (2020), I speculate a similar, moderate advancement
along this count for years to come.  A substantial change like 1.06
-> 2.01, similar to the one seen for the transition of Python 2 to
Python 3, seems unlikely.  For me, if there is no collision with an
already existing package, these would be plausible reasons to name
package and executable just "inchi".


On the other hand, I interpret the package tracker's entry

"NEW/unstable: 1.03+dfsg-4"

on

https://tracker.debian.org/pkg/inchi

as if the inchi executable is going to be included within the already
existing entry `synaptic` lists as `libinchi1`, awaiting inclusion
into branch "unstable" within the next week, and about one/two weeks
later in branch "testing" I use.  Would the executable then available
from the CLI by typing `inchi` (like one may launch OpenBabel's GUI by
`obgui` though there isn't a package with this name)?  Did Andrius
choose to include the inchi executable into `libinchi1` because the
executable relies on modules/libraries already present in `libinchi1`?

Norwid

[1]
https://github.com/nbehrnd/InChi_problem_DW/tree/main/InChI_testrun