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

[Johannes Ranke]

Package: python-indigo
Version: 1.0.0-2
Severity: normal

Dear debichem maintainers,

Upstream has indigo 1.1.5, and since 1.1.3 they use the Hill convention
for their GrossFormula function.

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.

Kind regards,

Johannes Ranke

P.S.: I am actually using python-indigo and indigo-utils at work on a Debian
stable system, so you can ignore the system information given below.


-- System Information:
Debian Release: wheezy/sid
  APT prefers precise-updates
  APT policy: (500, 'precise-updates'), (500, 'precise-security'), (500, 'precise'), (100, 'precise-backports')
Architecture: amd64 (x86_64)

Kernel: Linux 3.2.0-31-generic (SMP w/3 CPU cores)
Locale: LANG=de_DE.UTF-8, LC_CTYPE=de_DE.UTF-8 (charmap=UTF-8)
Shell: /bin/sh linked to /bin/dash