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Bug#1005969: marked as done (ITP: propka -- heuristic pKa calculations with ligands)

Your message dated Wed, 2 Mar 2022 11:19:19 +0200
with message-id <72d20a65-2eef-4754-8cbf-6d3abc8b15e6@debian.org>
and subject line 1005969: closing
has caused the Debian Bug report #1005969,
regarding ITP: propka -- heuristic pKa calculations with ligands
to be marked as done.

This means that you claim that the problem has been dealt with.
If this is not the case it is now your responsibility to reopen the
Bug report if necessary, and/or fix the problem forthwith.

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-- 
1005969: https://bugs.debian.org/cgi-bin/bugreport.cgi?bug=1005969
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--- Begin Message --- 
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.

--- End Message ---
--- Begin Message --- 
Version: 3.4.0-3

Closing an ITP bug manually which has not been closed automatically.

Andrius

--- End Message ---
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