2014-11-20 10:05:56 by Makoto Fujiwara | Files touched by this commit (5) | |
Log message:
(upstream) update 2.3.0 to 2.3.2
(ChangeLog)
2012-08-20 Paolo Tosco <paolo.tosco@unito.it>
* src/formats/mol2format.cpp: added a check for N.4 nitrogens
(fixes PR#3557898)
2012-06-09 Paolo Tosco <paolo.tosco@unito.it>
* src/kekulize.cpp: reverted the r4862 patch to kekulize.cpp;
the incorrect aromaticity perception of oxonium salts concerned
only the MOL2 format, so the fix was applied to mol2format.cpp
instead
* src/formats/mol2format.cpp: added a check to improve downstream
aromaticity perception on charged molecules containing oxygen
2012-06-07 Paolo Tosco <paolo.tosco@unito.it>
* include/openbabel/atom.h: added protos for CountFreeSulfurs() and
IsThiocarboxylSulfur() functions which are equivalent to
CountFreeOxygens() and IsCarboxylOxygen() and address
(di)thiocarboxyl groups
* src/atom.cpp: added the CountFreeSulfurs() and
IsThiocarboxylSulfur() functions
* src/forcefields/forcefieldmmff94.cpp: added some additional
checks to make MMFF94 atom type assignment more robust
* src/formats/mol2format.cpp: added some checks to improve downstream
aromaticity perception on charged molecules containing nitrogen,
oxygen and sulfur
* src/kekulize.cpp: added a check to fix incorrect perception of
aromatic oxonium and thionium cations
(NEWS)
Open Babel 2.3.1 (2011-10-14)
This release represents a major bug-fix release and is a stable
upgrade, strongly recommended for all users of Open Babel. Many bugs
and enhancements have been added since the 2.3.0 release.
Citation:
Please consider citing this work if you publish work which used Open Babel:
Noel M. O'Boyle , Michael Banck , Craig A. James , Chris Morley , Tim
Vandermeersch and Geoffrey R. Hutchison. "Open Babel: An open
chemical toolbox." Journal of Cheminformatics 2011, 3:33.
http://dx.doi.org/10.1186/1758-2946-3-33
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2014-05-05 02:48:38 by Ryo ONODERA | Files touched by this commit (1155) |
Log message:
Recursive revbump from x11/pixman
Fix PR pkg/48777
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2014-04-07 11:36:53 by Filip Hajny | Files touched by this commit (1) |
Log message:
SunOS has rpc/xdr.h and builds xtcformat.so too.
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2013-10-10 16:42:40 by Ryo ONODERA | Files touched by this commit (1058) |
Log message:
Recursive revbump from pango-1.36.0
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2013-10-09 13:39:28 by OBATA Akio | Files touched by this commit (3) |
Log message:
Use CMake builtin variable for mandir.
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2013-09-02 21:51:33 by Adam Ciarcinski | Files touched by this commit (1071) | |
Log message:
Revbump after cairo update
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2013-06-06 14:55:24 by Thomas Klausner | Files touched by this commit (1687) |
Log message:
Bump PKGREVISION for libXft changes for NetBSD native X support on
NetBSD 6, requested by tron.
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2013-06-05 00:17:35 by Matthias Scheler | Files touched by this commit (1946) |
Log message:
Try to fix the fallout caused by the fix for PR pkg/47882. Part 3:
Recursively bump package revisions again after the "freetype2" and
"fontconfig" handling was fixed.
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2013-06-03 12:06:28 by Thomas Klausner | Files touched by this commit (1948) |
Log message:
Bump freetype2 and fontconfig dependencies to current pkgsrc versions,
to address issues with NetBSD-6(and earlier)'s fontconfig not being
new enough for pango.
While doing that, also bump freetype2 dependency to current pkgsrc
version.
Suggested by tron in PR 47882
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2013-05-06 16:22:43 by Joerg Sonnenberger | Files touched by this commit (4) |
Log message:
When using C++11 or libc++, prefer <memory> and <unordered_map> without
the tr1 namespace.
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