[Debichem-devel] Bug#690275: python-indigo: Does not use the Hill convention for GrossFormula

[Michael Banck]

Hi,

On Thu, Oct 11, 2012 at 10:47:27PM +0200, Johannes Ranke wrote:
> Upstream has indigo 1.1.5, and since 1.1.3 they use the Hill convention
> for their GrossFormula function.

I realized the other day, but only after the wheezy freeze was in
effect...
 
> It would be great if the latest upstream version could be packaged,
> because the molecular formulas given by 1.0.0 are not what would be
> expected and therefore the GrossFormula function does not completely
> fulfil its purpose.
> 
> Maybe it is worth to mention that indigo works very nicely for me apart
> from this. It is great for generating standardised structure
> representations from SMILES codes, calculating molecular weights to go
> with it and I am sure for many other chemoinformatics tasks.

Glad you like it!

I will take a look at uploading indigo-1.1.5 to experimental at least
and then backporting it to squeeze, but the build system has changed
since 1.0.0 (at least they are using CMake now, not some home-grown
Makefiles), so it might take a bit.


Cheers,

Michael