openbabel-2.2.2: major bugfix release and a stable upgrade
It includes the new Standardized InChI identifier, fixes for many stereochemistry errors, significantly improved aromatic/Kekule bond assignment, and coordinate generation. Many more bugfixes and small improvements are included.
This commit is contained in:
ajacoutot
parent
32cd8afec3
commit
60c90e6e1a
@ -1,13 +1,14 @@
|
||||
# $OpenBSD: Makefile,v 1.6 2008/09/01 08:51:03 brad Exp $
|
||||
# $OpenBSD: Makefile,v 1.7 2009/07/13 09:40:02 ajacoutot Exp $
|
||||
|
||||
COMMENT= chemistry file translation program
|
||||
|
||||
V= 2.2.0
|
||||
V= 2.2.2
|
||||
DISTNAME= openbabel-${V}
|
||||
PKGNAME= ${DISTNAME}p0
|
||||
CATEGORIES= misc
|
||||
|
||||
SHARED_LIBS+= openbabel 4.0 # .3.0
|
||||
SUBST_VARS= V
|
||||
|
||||
SHARED_LIBS+= openbabel 5.0 # .3.0
|
||||
|
||||
HOMEPAGE= http://openbabel.sourceforge.net/
|
||||
|
||||
@ -21,9 +22,9 @@ PERMIT_DISTFILES_FTP= Yes
|
||||
|
||||
MASTER_SITES= ${MASTER_SITE_SOURCEFORGE:=openbabel/}
|
||||
|
||||
WANTLIB= c iconv m stdc++ z
|
||||
WANTLIB= c m stdc++ z
|
||||
|
||||
SUBST_VARS= V
|
||||
MODULES= converters/libiconv
|
||||
|
||||
BUILD_DEPENDS= ::devel/boost
|
||||
LIB_DEPENDS= xml2.>=9::textproc/libxml
|
||||
|
||||
@ -1,5 +1,5 @@
|
||||
MD5 (openbabel-2.2.0.tar.gz) = ZDoYx7oJJU026Tr9Ync0bw==
|
||||
RMD160 (openbabel-2.2.0.tar.gz) = rejmWrNyeNmvP/G5z7EVQ39S4Oo=
|
||||
SHA1 (openbabel-2.2.0.tar.gz) = X9wIT7dE1drkzZ3b1S/h8MVslzs=
|
||||
SHA256 (openbabel-2.2.0.tar.gz) = qJi3kzbHNyyQG8x+X4Pbe455+OhkvmomL1FbPgiLxgc=
|
||||
SIZE (openbabel-2.2.0.tar.gz) = 6127264
|
||||
MD5 (openbabel-2.2.2.tar.gz) = DZwSxQB0nfcmn556x0LpSg==
|
||||
RMD160 (openbabel-2.2.2.tar.gz) = lcXaaTwNNOhcD5fyMxglG4mkfds=
|
||||
SHA1 (openbabel-2.2.2.tar.gz) = 7/lMkvHw5+g0h04pZAVvU4+hV0o=
|
||||
SHA256 (openbabel-2.2.2.tar.gz) = nbNaTQx6om/fhFE2rIg7REiHQHadZMYMvPHmi+K80FE=
|
||||
SIZE (openbabel-2.2.2.tar.gz) = 6621343
|
||||
|
||||
@ -1,16 +0,0 @@
|
||||
$OpenBSD: patch-include_openbabel_fingerprint_h,v 1.1 2008/09/01 08:51:03 brad Exp $
|
||||
--- include/openbabel/fingerprint.h.orig Sun Aug 31 22:58:48 2008
|
||||
+++ include/openbabel/fingerprint.h Sun Aug 31 23:01:45 2008
|
||||
@@ -90,7 +90,11 @@ const char* TypeID() (public)
|
||||
int andfp = vec1[i] & p2[i];
|
||||
int orfp = vec1[i] | p2[i];
|
||||
// Count bits
|
||||
-#ifdef __GNUC__
|
||||
+ /* GCC 3.4 supports a "population count" builtin, which on many targets is
|
||||
+ implemented with a single instruction. There is a fallback definition
|
||||
+ in libgcc in case a target does not have one, which should be just as
|
||||
+ good as the static function below. */
|
||||
+#if __GNUC__ > 3 || (__GNUC__ == 3 && __GNUC_MINOR__ >= 4)
|
||||
andbits += __builtin_popcount(andfp);
|
||||
orbits += __builtin_popcount(orfp);
|
||||
#else
|
||||
@ -1,16 +0,0 @@
|
||||
$OpenBSD: patch-src_fingerprint_cpp,v 1.1 2008/09/01 08:51:03 brad Exp $
|
||||
--- src/fingerprint.cpp.orig Sun Aug 31 22:57:28 2008
|
||||
+++ src/fingerprint.cpp Sun Aug 31 22:58:30 2008
|
||||
@@ -100,7 +100,11 @@ namespace OpenBabel
|
||||
int andfp = vec1[i] & vec2[i];
|
||||
int orfp = vec1[i] | vec2[i];
|
||||
//Count bits
|
||||
-#ifdef __GNUC__
|
||||
+ /* GCC 3.4 supports a "population count" builtin, which on many targets is
|
||||
+ implemented with a single instruction. There is a fallback definition
|
||||
+ in libgcc in case a target does not have one, which should be just as
|
||||
+ good as the static function below. */
|
||||
+#if __GNUC__ > 3 || (__GNUC__ == 3 && __GNUC_MINOR__ >= 4)
|
||||
andbits += __builtin_popcount(andfp);
|
||||
orbits += __builtin_popcount(orfp);
|
||||
#else
|
||||
@ -1,4 +1,4 @@
|
||||
@comment $OpenBSD: PFRAG.shared,v 1.3 2008/08/20 16:08:11 ajacoutot Exp $
|
||||
@comment $OpenBSD: PFRAG.shared,v 1.4 2009/07/13 09:40:02 ajacoutot Exp $
|
||||
@lib lib/libopenbabel.so.${LIBopenbabel_VERSION}
|
||||
lib/openbabel/${V}/APIInterface.so
|
||||
lib/openbabel/${V}/CSRformat.so
|
||||
@ -50,6 +50,7 @@ lib/openbabel/${V}/mmcifformat.so
|
||||
lib/openbabel/${V}/mmodformat.so
|
||||
lib/openbabel/${V}/mol2format.so
|
||||
lib/openbabel/${V}/moldenformat.so
|
||||
lib/openbabel/${V}/molproformat.so
|
||||
lib/openbabel/${V}/molreportformat.so
|
||||
lib/openbabel/${V}/mopacformat.so
|
||||
lib/openbabel/${V}/mpdformat.so
|
||||
@ -58,6 +59,7 @@ lib/openbabel/${V}/msiformat.so
|
||||
lib/openbabel/${V}/msmsformat.so
|
||||
lib/openbabel/${V}/nwchemformat.so
|
||||
lib/openbabel/${V}/opendxformat.so
|
||||
lib/openbabel/${V}/outformat.so
|
||||
lib/openbabel/${V}/pcmodelformat.so
|
||||
lib/openbabel/${V}/pdbformat.so
|
||||
lib/openbabel/${V}/pngformat.so
|
||||
@ -75,6 +77,7 @@ lib/openbabel/${V}/tinkerformat.so
|
||||
lib/openbabel/${V}/titleformat.so
|
||||
lib/openbabel/${V}/turbomoleformat.so
|
||||
lib/openbabel/${V}/unichemformat.so
|
||||
lib/openbabel/${V}/vaspformat.so
|
||||
lib/openbabel/${V}/viewmolformat.so
|
||||
lib/openbabel/${V}/xedformat.so
|
||||
lib/openbabel/${V}/xmlformat.so
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
@comment $OpenBSD: PLIST,v 1.4 2008/08/20 16:08:11 ajacoutot Exp $
|
||||
@comment $OpenBSD: PLIST,v 1.5 2009/07/13 09:40:03 ajacoutot Exp $
|
||||
%%SHARED%%
|
||||
@bin bin/babel
|
||||
@bin bin/obchiral
|
||||
@ -13,8 +13,8 @@
|
||||
@bin bin/obrotamer
|
||||
@bin bin/obrotate
|
||||
@bin bin/roundtrip
|
||||
include/inchi/
|
||||
include/inchi/inchi_api.h
|
||||
include/inchi102/
|
||||
include/inchi102/inchi_api.h
|
||||
include/openbabel-2.0/
|
||||
include/openbabel-2.0/openbabel/
|
||||
include/openbabel-2.0/openbabel/alias.h
|
||||
@ -177,6 +177,8 @@ lib/openbabel/${V}/mol2format.a
|
||||
lib/openbabel/${V}/mol2format.la
|
||||
lib/openbabel/${V}/moldenformat.a
|
||||
lib/openbabel/${V}/moldenformat.la
|
||||
lib/openbabel/${V}/molproformat.a
|
||||
lib/openbabel/${V}/molproformat.la
|
||||
lib/openbabel/${V}/molreportformat.a
|
||||
lib/openbabel/${V}/molreportformat.la
|
||||
lib/openbabel/${V}/mopacformat.a
|
||||
@ -193,6 +195,8 @@ lib/openbabel/${V}/nwchemformat.a
|
||||
lib/openbabel/${V}/nwchemformat.la
|
||||
lib/openbabel/${V}/opendxformat.a
|
||||
lib/openbabel/${V}/opendxformat.la
|
||||
lib/openbabel/${V}/outformat.a
|
||||
lib/openbabel/${V}/outformat.la
|
||||
lib/openbabel/${V}/pcmodelformat.a
|
||||
lib/openbabel/${V}/pcmodelformat.la
|
||||
lib/openbabel/${V}/pdbformat.a
|
||||
@ -227,6 +231,8 @@ lib/openbabel/${V}/turbomoleformat.a
|
||||
lib/openbabel/${V}/turbomoleformat.la
|
||||
lib/openbabel/${V}/unichemformat.a
|
||||
lib/openbabel/${V}/unichemformat.la
|
||||
lib/openbabel/${V}/vaspformat.a
|
||||
lib/openbabel/${V}/vaspformat.la
|
||||
lib/openbabel/${V}/viewmolformat.a
|
||||
lib/openbabel/${V}/viewmolformat.la
|
||||
lib/openbabel/${V}/xedformat.a
|
||||
@ -258,6 +264,7 @@ lib/pkgconfig/openbabel-2.0.pc
|
||||
@man man/man1/roundtrip.1
|
||||
share/openbabel/
|
||||
share/openbabel/${V}/
|
||||
share/openbabel/${V}/MACCS.txt
|
||||
share/openbabel/${V}/SMARTS_InteLigand.txt
|
||||
share/openbabel/${V}/UFF.prm
|
||||
share/openbabel/${V}/aromatic.txt
|
||||
|
||||
Loading…
Reference in New Issue
Block a user