Bug#123100: marked as done (ITP: openbabel -- Converter for chemical file formats)
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and subject line Bug#123100: fixed in openbabel 1.99-1
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Date: Sun, 9 Dec 2001 18:26:07 +0100
To: submit@bugs.debian.org
Subject: ITP: openbabel -- Converter for chemical file formats
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From: Michael Banck <mbanck@gmx.net>
Delivered-To: submit@bugs.debian.org
Package: wnpp
Severity: wishlist
License: gpl
URL: http://www.sourceforge.net/projects/openbabel
Description: Converter for chemical file formats
Openbabel is a GPL and C++ rewrite of the old babel program to convert
the various file formats used in molecular modelling, theoretical
chemistry and biochemistry. Originally known as OELib, its author
decided to make yet another rewrite - this time closed source. So, the
last known GPL'd state of OELib was taking to sourceforge and called
openbabel.
The command-line interface is mostly identical to babel-1.6, although
some filters are still missing.
In contrast to babel, openbabel features a powerful class library to
manipulate the chemical data. Features include:
- Programmable atom typer
- Partial charge calculation (Gasteiger)
- Hydrogen addition and deletion
- Automatic feature perception (rings, hybridization, aromaticity)
- Multiple conformer storage within molecules
- SMARTS matcher
- Command line interface development class
- Bitvector class
Openbabel compiles and is useable, but no official release has been done
yet. I will upload packages as soon as this happens.
cheers,
Michael
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>From troup@auric.debian.org Thu Feb 07 14:21:05 2002
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From: Michael Banck <mbanck@gmx.net>
To: 123100-close@bugs.debian.org
X-Katie: $Revision: 1.68 $
Subject: Bug#123100: fixed in openbabel 1.99-1
Message-Id: <E16Yuu2-0002rz-00@auric.debian.org>
Sender: James Troup <troup@auric.debian.org>
Date: Thu, 07 Feb 2002 15:12:18 -0500
Delivered-To: 123100-close@bugs.debian.org
We believe that the bug you reported is fixed in the latest version of
openbabel, which has been installed in the Debian FTP archive:
openbabel_1.99-1.diff.gz
to pool/main/o/openbabel/openbabel_1.99-1.diff.gz
openbabel_1.99-1.dsc
to pool/main/o/openbabel/openbabel_1.99-1.dsc
openbabel_1.99-1_i386.deb
to pool/main/o/openbabel/openbabel_1.99-1_i386.deb
openbabel_1.99.orig.tar.gz
to pool/main/o/openbabel/openbabel_1.99.orig.tar.gz
A summary of the changes between this version and the previous one is
attached.
Thank you for reporting the bug, which will now be closed. If you
have further comments please address them to 123100@bugs.debian.org,
and the maintainer will reopen the bug report if appropriate.
Debian distribution maintenance software
pp.
Michael Banck <mbanck@gmx.net> (supplier of updated openbabel package)
(This message was generated automatically at their request; if you
believe that there is a problem with it please contact the archive
administrators by mailing ftpmaster@debian.org)
-----BEGIN PGP SIGNED MESSAGE-----
Hash: SHA1
Format: 1.7
Date: Fri, 1 Feb 2002 01:19:44 +0100
Source: openbabel
Binary: openbabel
Architecture: source i386
Version: 1.99-1
Distribution: unstable
Urgency: low
Maintainer: Michael Banck <mbanck@gmx.net>
Changed-By: Michael Banck <mbanck@gmx.net>
Description:
openbabel - Convert and manipulate chemical data files
Closes: 123100
Changes:
openbabel (1.99-1) unstable; urgency=low
.
* Initial Release; closes: #123100
Files:
40b1e84af22f962a910264f685687e60 606 science optional openbabel_1.99-1.dsc
f6746bf54d7ef67e0335a125e04b01b2 364839 science optional openbabel_1.99.orig.tar.gz
1b48795e23687792c054fae3a4a78810 2175 science optional openbabel_1.99-1.diff.gz
88ed1032ff6a1869dbaed84e319dc142 436578 science optional openbabel_1.99-1_i386.deb
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