Your message dated Sun, 27 Jul 2008 02:39:52 +0200
with message-id <[EMAIL PROTECTED]>
and subject line Re: openbabel: some connect information lost when convert from
pdb to txyz
has caused the Debian Bug report #442223,
regarding openbabel: some connect information lost when convert from pdb to txyz
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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--
442223: http://bugs.debian.org/cgi-bin/bugreport.cgi?bug=442223
Debian Bug Tracking System
Contact [EMAIL PROTECTED] with problems
--- Begin Message ---
Package: openbabel
Version: 2.0.2-1
Severity: normal
Hello,
$ babel JINGAO.pdb JINGAO.txyz
JINGAO.pdb and JINGAO.txyz in attachment.
the pdb file contain a bond between atom 12 and 13, and another bond
between bond 13 and 14. he declare these bonds in the `CONECT' section
near the bottom of the pdb file.
but the output txyz file lost these two bonds.
the JINGAO.pdb is come from the Cambridge Crystal Database JINGAO.cif
and convert from cif to pdb with mercury provided by ccdc.
the bond length between 12,13 is 1.397 A
the bond length between 13,14 is 1.469 A
-- System Information:
Debian Release: lenny/sid
APT prefers unstable
APT policy: (500, 'unstable')
Architecture: i386 (i686)
Kernel: Linux 2.6.20-16-generic (SMP w/2 CPU cores)
Locale: LANG=en_US.UTF-8, LC_CTYPE=en_US.UTF-8 (charmap=UTF-8)
Shell: /bin/sh linked to /bin/bash
Versions of packages openbabel depends on:
ii libc6 2.6.1-1+b1 GNU C Library: Shared libraries
ii libgcc1 1:4.2.1-4 GCC support library
ii libopenbabel1 2.0.2-1 Convert and manipulate chemical da
ii libstdc++6 4.2.1-4 The GNU Standard C++ Library v3
ii zlib1g 1:1.2.3.3.dfsg-5 compression library - runtime
openbabel recommends no packages.
-- no debconf information
--
LI Daobing
JINGAO.pdb
Description: Protein Databank data
JINGAO.txyz
Description: Binary data
--- End Message ---
--- Begin Message ---
Hi,
this bug got fixed in 2.2.0-1 according to upstream, so closing this
report.
thanks,
Michael
--- End Message ---
