pkgsrc - [no description]

Age	Commit message (Collapse)	Author	Files	Lines
2015-11-02	Add SHA512 digests for distfiles for biology category.	agc	1	-1/+2
	Existing SHA1 digests verified, all found to be the same on the machine holding the existing distfiles (morden). Existing SHA1 digests retained for now as an audit trail.
2014-11-24	Adjust !TR1 support again.	joerg	1	-1/+2

2014-11-20	(upstream) update 2.3.0 to 2.3.2	mef	1	-7/+6
	(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
2013-10-09	Use CMake builtin variable for mandir.	obache	1	-2/+2

2013-05-06	When using C++11 or libc++, prefer <memory> and <unordered_map> without	joerg	1	-1/+4
	the tr1 namespace.
2013-04-01	Use PKGMANDIR	sbd	1	-2/+2

2011-10-05	Initial import of openbabel-2.3.0 from wip/openbabel	ryoon	1	-0/+6
	Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It's an open, collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas.