Your message dated Sat, 03 Sep 2011 23:32:36 +0000
with message-id <e1qzzhu-0005qu...@franck.debian.org>
and subject line Bug#640118: fixed in rdkit 201106+dfsg-1
has caused the Debian Bug report #640118,
regarding ITP: rdkit -- Collection of cheminformatics and machine-learning
software
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.
(NB: If you are a system administrator and have no idea what this
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immediately.)
--
640118: http://bugs.debian.org/cgi-bin/bugreport.cgi?bug=640118
Debian Bug Tracking System
Contact ow...@bugs.debian.org with problems
--- Begin Message ---
Package: wnpp
Severity: wishlist
Owner: Michael Banck <mba...@debian.org>
* Package name : rdkit
Version : 201106
Upstream Author : Greg Landrum and Julie Penzotti
* URL : http://www.rdkit.org/
* License : BSD
Programming Lang: C++, Python
Description : Collection of cheminformatics and machine-learning software
RDKit is a Python/C++ based cheminformatics and machine-learning
software environment. Features Include:
.
* Chemical reaction handling and transforms
* Substructure searching with SMARTS
* Canonical SMILES
* Molecule-molecule alignment
* Large number of descriptors
* Fragmentation using RECAP rules
* 2D coordinate generation and depiction
* 3D coordinate generation using geometry embedding
* UFF forcefield
* Calculation of (R/S) stereochemistry codes
* Pharmacophore searching
* Calculation of shape similarity
* Atom pairs and topological torsions fingerprints
* Feature maps and feature-maps vectors
* Machine-learning algorithms
* Gasteiger-Marsili partial charge calculation
.
File formats RDKit supports include MDL Mol, SDF, TDT, SMILES and RDKit
binary format.
Michael
--- End Message ---
--- Begin Message ---
Source: rdkit
Source-Version: 201106+dfsg-1
We believe that the bug you reported is fixed in the latest version of
rdkit, which is due to be installed in the Debian FTP archive:
librdkit-dev_201106+dfsg-1_i386.deb
to main/r/rdkit/librdkit-dev_201106+dfsg-1_i386.deb
librdkit1_201106+dfsg-1_i386.deb
to main/r/rdkit/librdkit1_201106+dfsg-1_i386.deb
python-rdkit_201106+dfsg-1_i386.deb
to main/r/rdkit/python-rdkit_201106+dfsg-1_i386.deb
rdkit-data_201106+dfsg-1_all.deb
to main/r/rdkit/rdkit-data_201106+dfsg-1_all.deb
rdkit-doc_201106+dfsg-1_all.deb
to main/r/rdkit/rdkit-doc_201106+dfsg-1_all.deb
rdkit_201106+dfsg-1.debian.tar.gz
to main/r/rdkit/rdkit_201106+dfsg-1.debian.tar.gz
rdkit_201106+dfsg-1.dsc
to main/r/rdkit/rdkit_201106+dfsg-1.dsc
rdkit_201106+dfsg.orig.tar.gz
to main/r/rdkit/rdkit_201106+dfsg.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 640...@bugs.debian.org,
and the maintainer will reopen the bug report if appropriate.
Debian distribution maintenance software
pp.
Michael Banck <mba...@debian.org> (supplier of updated rdkit 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 ftpmas...@debian.org)
-----BEGIN PGP SIGNED MESSAGE-----
Hash: RIPEMD160
Format: 1.8
Date: Sat, 03 Sep 2011 16:14:53 +0200
Source: rdkit
Binary: python-rdkit rdkit-doc rdkit-data librdkit1 librdkit-dev
Architecture: source i386 all
Version: 201106+dfsg-1
Distribution: unstable
Urgency: low
Maintainer: Debichem Team <debichem-de...@lists.alioth.debian.org>
Changed-By: Michael Banck <mba...@debian.org>
Description:
librdkit-dev - Collection of cheminformatics and machine-learning software
(deve
librdkit1 - Collection of cheminformatics and machine-learning software (shar
python-rdkit - Collection of cheminformatics and machine-learning software
rdkit-data - Collection of cheminformatics and machine-learning software (data
rdkit-doc - Collection of cheminformatics and machine-learning software (docu
Closes: 640118
Changes:
rdkit (201106+dfsg-1) unstable; urgency=low
.
* Initial upload (Closes: #640118).
Checksums-Sha1:
02b98e3a45a14b80745289062250c0c55beba1e0 1432 rdkit_201106+dfsg-1.dsc
a8ef65d3a8d55fbd6bf66dfe6a55ea5004d6cae2 9761181 rdkit_201106+dfsg.orig.tar.gz
1b945d1f686c702faef87de04362ca46b9b9cbdf 4707 rdkit_201106+dfsg-1.debian.tar.gz
640a1e9c4f67af33aa97344fa84851524658b20e 2639694
python-rdkit_201106+dfsg-1_i386.deb
a0920576c277adf89c2305abb204fcf3d7d6f3e4 1678148
rdkit-doc_201106+dfsg-1_all.deb
c82705175b1fd9ba8babc0f5217d788fae2f52e3 444646
rdkit-data_201106+dfsg-1_all.deb
4e479d4a689db87680afd90a17805b60e757510b 1920182
librdkit1_201106+dfsg-1_i386.deb
f31f1b338eb88b845deba9869f070254df034906 148668
librdkit-dev_201106+dfsg-1_i386.deb
Checksums-Sha256:
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rdkit_201106+dfsg-1.dsc
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rdkit_201106+dfsg.orig.tar.gz
65539ad5d7233aeb8a72cece83f10d48f04460f010763ede0fa3d15d617bd8bb 4707
rdkit_201106+dfsg-1.debian.tar.gz
5685c7eddcd316eab112f0764420a87f08526c622e9a6046494b7dc9fbd8c14b 2639694
python-rdkit_201106+dfsg-1_i386.deb
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rdkit-doc_201106+dfsg-1_all.deb
5b715b3d9b24daeaa03c661dce2053d0e1ceaa43f0dfc793631aa7ab6ae09e9f 444646
rdkit-data_201106+dfsg-1_all.deb
13d966a9cbe080ae42c12609d96eaf739d0649cd4d96a2b14928d4ad9290c1d2 1920182
librdkit1_201106+dfsg-1_i386.deb
5bc5b37dfa26747172590a90157780c90965352d98ec73a010e6598f6b3b4de1 148668
librdkit-dev_201106+dfsg-1_i386.deb
Files:
67efa7dc50db8c5c05b278b8268960a4 1432 science optional rdkit_201106+dfsg-1.dsc
ff7987f7115928d2c352a5841cbe72bf 9761181 science optional
rdkit_201106+dfsg.orig.tar.gz
4c2226d1ee29c661a1e8623f6eea58e6 4707 science optional
rdkit_201106+dfsg-1.debian.tar.gz
0a08465bd3c7362bd0546a440e83f88a 2639694 python optional
python-rdkit_201106+dfsg-1_i386.deb
50962a754e6b831b7ef783315fbb88fc 1678148 doc optional
rdkit-doc_201106+dfsg-1_all.deb
4b73e85233fd7a68f46afc3de74adce5 444646 science optional
rdkit-data_201106+dfsg-1_all.deb
2863df31c3008d0326459ad19747ee46 1920182 libs optional
librdkit1_201106+dfsg-1_i386.deb
64e0ecb675d23aa82d77bf1eac7a011b 148668 libdevel optional
librdkit-dev_201106+dfsg-1_i386.deb
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--- End Message ---
