Bug#1005969: ITP: propka -- heuristic pKa calculations with ligands

[Andrius Merkys <merkys@debian.org>]

Package: wnpp
Owner: Andrius Merkys <merkys@debian.org>
Severity: wishlist

* Package name    : propka
  Version         : 3.4.0
  Upstream Author : Jan H. Jensen
* URL             : http://propka.org
* License         : LGPL-2.1
  Programming Lang: Python
  Description     : heuristic pKa calculations with ligands

PROPKA predicts the pKa values of ionizable groups in proteins (version
3.0) and protein-ligand complexes (version 3.1 and later) based on the
3D structure. For proteins without ligands both versions should produce
the same result.

propka has been embedded in the source of pdb2pqr for quite some time.
pdb2pqr 3.5.2 does not embed it anymore, instead depending on separate
propka package which I will package to update pdb2pqr.

I will maintain propka under Debian Med umbrella.