Attachment #221136 for bug #252309




# $FreeBSD$

PORTNAME=	openbabel
PORTVERSION=	3.1.1
DISTVERSIONSUFFIX=	-source
CATEGORIES=	science
MASTER_SITES=	https://github.com/openbabel/openbabel/releases/download/openbabel-${PORTVERSION:C/\./-/g}/

MAINTAINER=	yuri@FreeBSD.org
COMMENT=	Chemical toolbox designed to speak the many languages of chemical data

LICENSE=	GPLv2+
LICENSE_FILE=	${WRKSRC}/COPYING

BUILD_DEPENDS=	rapidjson>0:devel/rapidjson
LIB_DEPENDS=	libmaeparser.so:science/maeparser	\
		libcoordgen.so:science/coordgenlibs	\
		libboost_thread.so:devel/boost-libs

CONFLICTS_INSTALL=	babel-*

USES=		cmake compiler:c++11-lang eigen:3 gnome pkgconfig tar:bz2
USE_CXXSTD=	gnu++98
USE_GNOME=	libxml2

USE_LDCONFIG=	yes
CMAKE_ON=	WITH_COORDGEN WITH_JSON OPENBABEL_USE_SYSTEM_RAPIDJSON WITH_MAEPARSER
WRKSRC=		${WRKDIR}/${PORTNAME}-${PORTVERSION}
PLIST_SUB=	VERSION=3.1.0	# To be replaced by ${PORTVERSION} nexttime!

PLIST_SUB=	VERSION="${PORTVERSION}"

OPTIONS_DEFINE=	CAIRO PYTHON GUI
OPTIONS_DEFAULT=CAIRO PYTHON GUI
OPTIONS_SUB=	yes

CAIRO_DESC=	PNG support via cairo library
CAIRO_USES=	pkgconfig
CAIRO_USE=	GNOME=cairo

PYTHON_USES=	python

USE_CXXSTD=	c++11
.endif

pre-configure:
	${REINPLACE_CMD} -e '/pkgconfig/s,$${LIB_INSTALL_DIR},libdata,' \
		${WRKSRC}/CMakeLists.txt
	${REINPLACE_CMD} -e 's,man/man1,../man/man1,' \
		${WRKSRC}/doc/CMakeLists.txt

pre-configure-CAIRO-off:
	${REINPLACE_CMD} -e '/find_package(Cairo)/d' \
		${WRKSRC}/CMakeLists.txt

post-install-PYTHON-on:
	(cd ${STAGEDIR}${PREFIX} && ${PYTHON_CMD} ${PYTHON_LIBDIR}/compileall.py \
		-d ${PREFIX} -f ${PYTHONPREFIX_SITELIBDIR:S,${PREFIX}/,,})
	(cd ${STAGEDIR}${PREFIX} && ${PYTHON_CMD} -O ${PYTHON_LIBDIR}/compileall.py \
		-d ${PREFIX} -f ${PYTHONPREFIX_SITELIBDIR:S,${PREFIX}/,,})

.include <bsd.port.post.mk>

Lines 1-3 Link Here

(-)science/openbabel/distinfo (-3 / +3 lines)
1	TIMESTAMP = 1495085400	1	TIMESTAMP = 1609084505
2	SHA256 (openbabel-2.4.1.tar.gz) = 204136582cdfe51d792000b20202de8950218d617fd9c6e18cee36706a376dfc	2	SHA256 (openbabel-3.1.1-source.tar.bz2) = a6ec8381d59ea32a4b241c8b1fbd799acb52be94ab64cdbd72506fb4e2270e68
3	SIZE (openbabel-2.4.1.tar.gz) = 11618304	3	SIZE (openbabel-3.1.1-source.tar.bz2) = 27743669




bin/babel
bin/obabel
bin/obchiral
bin/obconformer
bin/obdistgen
bin/obenergy
bin/obfit
bin/obfitall
bin/obgen
bin/obgrep
%%GUI%%bin/obgui
bin/obminimize
bin/obmm
bin/obprobe
bin/obprop
bin/obrms

bin/obthermo
bin/roundtrip
include/inchi/inchi_api.h
include/openbabel3/LBFGS.h
include/openbabel3/LBFGS/LineSearchBacktracking.h
include/openbabel3/LBFGS/LineSearchBracketing.h
include/openbabel3/LBFGS/LineSearchNocedalWright.h
include/openbabel3/LBFGS/Param.h
include/openbabel3/openbabel/alias.h
include/openbabel3/openbabel/atom.h
include/openbabel3/openbabel/babelconfig.h
include/openbabel3/openbabel/base.h
include/openbabel3/openbabel/bitvec.h
include/openbabel3/openbabel/bond.h
include/openbabel3/openbabel/bondtyper.h
include/openbabel3/openbabel/builder.h
include/openbabel3/openbabel/canon.h
include/openbabel3/openbabel/chains.h
include/openbabel3/openbabel/chargemodel.h
include/openbabel3/openbabel/chemdrawcdx.h
include/openbabel3/openbabel/conformersearch.h
include/openbabel3/openbabel/data.h
include/openbabel3/openbabel/data_utilities.h
include/openbabel3/openbabel/depict/asciipainter.h
include/openbabel3/openbabel/depict/cairopainter.h
include/openbabel3/openbabel/depict/commandpainter.h
include/openbabel3/openbabel/depict/depict.h
include/openbabel3/openbabel/depict/painter.h
include/openbabel3/openbabel/depict/svgpainter.h
include/openbabel3/openbabel/descriptor.h
include/openbabel3/openbabel/distgeom.h
include/openbabel3/openbabel/dlhandler.h
include/openbabel3/openbabel/elements.h
include/openbabel3/openbabel/fingerprint.h
include/openbabel3/openbabel/forcefield.h
include/openbabel3/openbabel/format.h
include/openbabel3/openbabel/generic.h
include/openbabel3/openbabel/graphsym.h
include/openbabel3/openbabel/grid.h
include/openbabel3/openbabel/griddata.h
include/openbabel3/openbabel/groupcontrib.h
include/openbabel3/openbabel/inchiformat.h
include/openbabel3/openbabel/internalcoord.h
include/openbabel3/openbabel/isomorphism.h
include/openbabel3/openbabel/json.h
include/openbabel3/openbabel/kekulize.h
include/openbabel3/openbabel/kinetics.h
include/openbabel3/openbabel/lineend.h
include/openbabel3/openbabel/locale.h
include/openbabel3/openbabel/math/align.h
include/openbabel3/openbabel/math/erf.h
include/openbabel3/openbabel/math/matrix3x3.h
include/openbabel3/openbabel/math/spacegroup.h
include/openbabel3/openbabel/math/transform3d.h
include/openbabel3/openbabel/math/vector3.h
include/openbabel3/openbabel/matrix.h
include/openbabel3/openbabel/mcdlutil.h
include/openbabel3/openbabel/mol.h
include/openbabel3/openbabel/molchrg.h
include/openbabel3/openbabel/obconversion.h
include/openbabel3/openbabel/oberror.h
include/openbabel3/openbabel/obfunctions.h
include/openbabel3/openbabel/obiter.h
include/openbabel3/openbabel/obmolecformat.h
include/openbabel3/openbabel/obutil.h
include/openbabel3/openbabel/op.h
include/openbabel3/openbabel/optransform.h
include/openbabel3/openbabel/parsmart.h
include/openbabel3/openbabel/patty.h
include/openbabel3/openbabel/phmodel.h
include/openbabel3/openbabel/plugin.h
include/openbabel3/openbabel/pointgroup.h
include/openbabel3/openbabel/query.h
include/openbabel3/openbabel/reaction.h
include/openbabel3/openbabel/reactionfacade.h
include/openbabel3/openbabel/residue.h
include/openbabel3/openbabel/ring.h
include/openbabel3/openbabel/rotamer.h
include/openbabel3/openbabel/rotor.h
include/openbabel3/openbabel/shared_ptr.h
include/openbabel3/openbabel/spectrophore.h
include/openbabel3/openbabel/stereo/bindings.h
include/openbabel3/openbabel/stereo/cistrans.h
include/openbabel3/openbabel/stereo/squareplanar.h
include/openbabel3/openbabel/stereo/stereo.h
include/openbabel3/openbabel/stereo/tetrahedral.h
include/openbabel3/openbabel/stereo/tetranonplanar.h
include/openbabel3/openbabel/stereo/tetraplanar.h
include/openbabel3/openbabel/tautomer.h
include/openbabel3/openbabel/text.h
include/openbabel3/openbabel/tokenst.h
include/openbabel3/openbabel/typer.h
include/openbabel3/openbabel/xml.h
lib/cmake/openbabel3/OpenBabel3Config.cmake
lib/cmake/openbabel3/OpenBabel3ConfigVersion.cmake
lib/cmake/openbabel3/OpenBabel3_EXPORTS-%%CMAKE_BUILD_TYPE%%.cmake
lib/cmake/openbabel3/OpenBabel3_EXPORTS.cmake
lib/libinchi.so
lib/libinchi.so.0
lib/libinchi.so.0.4.1
lib/libopenbabel.so
lib/libopenbabel.so.7
lib/libopenbabel.so.7.0.0
lib/openbabel/%%VERSION%%/APIInterface.so
lib/openbabel/%%VERSION%%/CSRformat.so
lib/openbabel/%%VERSION%%/MCDLformat.so

lib/openbabel/%%VERSION%%/cifformat.so
lib/openbabel/%%VERSION%%/cmlformat.so
lib/openbabel/%%VERSION%%/cmlreactformat.so
lib/openbabel/%%VERSION%%/cofformat.so
lib/openbabel/%%VERSION%%/confabreport.so
lib/openbabel/%%VERSION%%/copyformat.so
lib/openbabel/%%VERSION%%/crkformat.so

lib/openbabel/%%VERSION%%/jaguarformat.so
lib/openbabel/%%VERSION%%/lmpdatformat.so
lib/openbabel/%%VERSION%%/lpmdformat.so
lib/openbabel/%%VERSION%%/maeformat.so
lib/openbabel/%%VERSION%%/mdffformat.so
lib/openbabel/%%VERSION%%/mdlformat.so
lib/openbabel/%%VERSION%%/mmcifformat.so

lib/openbabel/%%VERSION%%/plugin_fingerprints.so
lib/openbabel/%%VERSION%%/plugin_forcefields.so
lib/openbabel/%%VERSION%%/plugin_ops.so
lib/openbabel/%%VERSION%%/png2format.so
lib/openbabel/%%VERSION%%/pngformat.so
lib/openbabel/%%VERSION%%/pointcloudformat.so
lib/openbabel/%%VERSION%%/posformat.so

lib/openbabel/%%VERSION%%/pwscfformat.so
lib/openbabel/%%VERSION%%/qchemformat.so
lib/openbabel/%%VERSION%%/reportformat.so
lib/openbabel/%%VERSION%%/rinchiformat.so
lib/openbabel/%%VERSION%%/rsmiformat.so
lib/openbabel/%%VERSION%%/rxnformat.so
lib/openbabel/%%VERSION%%/shelxformat.so

lib/openbabel/%%VERSION%%/unichemformat.so
lib/openbabel/%%VERSION%%/vaspformat.so
lib/openbabel/%%VERSION%%/viewmolformat.so
lib/openbabel/%%VERSION%%/wlnformat.so
lib/openbabel/%%VERSION%%/xedformat.so
lib/openbabel/%%VERSION%%/xmlformat.so
lib/openbabel/%%VERSION%%/xsfformat.so

lib/openbabel/%%VERSION%%/xyzformat.so
lib/openbabel/%%VERSION%%/yasaraformat.so
lib/openbabel/%%VERSION%%/zindoformat.so
%%PYTHON%%%%PYTHON_SITELIBDIR%%/openbabel/__init__.py
%%PYTHON%%%%PYTHON_SITELIBDIR%%/openbabel/__pycache__/__init__.cpython-37.opt-1.pyc
%%PYTHON%%%%PYTHON_SITELIBDIR%%/openbabel/__pycache__/__init__.cpython-37.pyc
%%PYTHON%%%%PYTHON_SITELIBDIR%%/openbabel/__pycache__/openbabel.cpython-37.opt-1.pyc
%%PYTHON%%%%PYTHON_SITELIBDIR%%/openbabel/__pycache__/openbabel.cpython-37.pyc
%%PYTHON%%%%PYTHON_SITELIBDIR%%/openbabel/__pycache__/pybel.cpython-37.opt-1.pyc
%%PYTHON%%%%PYTHON_SITELIBDIR%%/openbabel/__pycache__/pybel.cpython-37.pyc
%%PYTHON%%%%PYTHON_SITELIBDIR%%/openbabel/_openbabel.so
%%PYTHON%%%%PYTHON_SITELIBDIR%%/openbabel/openbabel.py
%%PYTHON%%%%PYTHON_SITELIBDIR%%/openbabel/pybel.py
libdata/pkgconfig/openbabel-3.pc
man/man1/obabel.1.gz
man/man1/obchiral.1.gz
man/man1/obconformer.1.gz
man/man1/obdistgen.1.gz
man/man1/obenergy.1.gz
man/man1/obfit.1.gz
man/man1/obgen.1.gz

man/man1/obminimize.1.gz
man/man1/obprobe.1.gz
man/man1/obprop.1.gz
man/man1/obrms.1.gz
man/man1/obrotamer.1.gz
man/man1/obrotate.1.gz
man/man1/obspectrophore.1.gz
man/man1/obsym.1.gz
man/man1/obtautomer.1.gz
man/man1/obthermo.1.gz
man/man1/roundtrip.1.gz
%%DATADIR%%/%%VERSION%%/MACCS.txt
%%DATADIR%%/%%VERSION%%/SMARTS_InteLigand.txt
%%DATADIR%%/%%VERSION%%/UFF.prm
%%DATADIR%%/%%VERSION%%/aromatic.txt
%%DATADIR%%/%%VERSION%%/atomization-energies.txt
%%DATADIR%%/%%VERSION%%/atomtyp.txt
%%DATADIR%%/%%VERSION%%/babel_povray3.inc

%%DATADIR%%/%%VERSION%%/eem2015ha.txt
%%DATADIR%%/%%VERSION%%/eem2015hm.txt
%%DATADIR%%/%%VERSION%%/eem2015hn.txt
%%DATADIR%%/%%VERSION%%/element.txt
%%DATADIR%%/%%VERSION%%/eqeqIonizations.txt
%%DATADIR%%/%%VERSION%%/fragments.txt
%%DATADIR%%/%%VERSION%%/gaff.dat
%%DATADIR%%/%%VERSION%%/gaff.prm
%%DATADIR%%/%%VERSION%%/ghemical.prm
%%DATADIR%%/%%VERSION%%/isotope-small.txt
%%DATADIR%%/%%VERSION%%/isotope.txt
%%DATADIR%%/%%VERSION%%/logp.txt
%%DATADIR%%/%%VERSION%%/mpC.txt
%%DATADIR%%/%%VERSION%%/mmff94.ff
%%DATADIR%%/%%VERSION%%/mmff94s.ff
%%DATADIR%%/%%VERSION%%/mmffang.par

%%DATADIR%%/%%VERSION%%/mmffstbn.par
%%DATADIR%%/%%VERSION%%/mmfftor.par
%%DATADIR%%/%%VERSION%%/mmffvdw.par
%%DATADIR%%/%%VERSION%%/mpC.txt
%%DATADIR%%/%%VERSION%%/mr.txt
%%DATADIR%%/%%VERSION%%/patterns.txt
%%DATADIR%%/%%VERSION%%/phmodel.txt

%%DATADIR%%/%%VERSION%%/psa.txt
%%DATADIR%%/%%VERSION%%/qeq.txt
%%DATADIR%%/%%VERSION%%/resdata.txt
%%DATADIR%%/%%VERSION%%/rigid-fragments-index.txt
%%DATADIR%%/%%VERSION%%/rigid-fragments.txt
%%DATADIR%%/%%VERSION%%/ring-fragments.txt
%%DATADIR%%/%%VERSION%%/ringtyp.txt
%%DATADIR%%/%%VERSION%%/space-groups.txt
%%DATADIR%%/%%VERSION%%/splash.png

%%DATADIR%%/%%VERSION%%/svgformat.script
%%DATADIR%%/%%VERSION%%/templates.sdf
%%DATADIR%%/%%VERSION%%/torlib.txt
%%DATADIR%%/%%VERSION%%/torsion.txt
%%DATADIR%%/%%VERSION%%/types.txt

Return to bug 252309

Lines 2-33 Link Here

(-)science/openbabel/Makefile (-13 / +22 lines)
2	# $FreeBSD$	2	# $FreeBSD$
3		3
4	PORTNAME= openbabel	4	PORTNAME= openbabel
5	PORTVERSION= 2.4.1	5	PORTVERSION= 3.1.1
6	PORTREVISION= 6	6	DISTVERSIONSUFFIX= -source
7	CATEGORIES= science	7	CATEGORIES= science
8	MASTER_SITES= SF	8	MASTER_SITES= https://github.com/openbabel/openbabel/releases/download/openbabel-${PORTVERSION:C/\./-/g}/
9		9
10	MAINTAINER= yuri@FreeBSD.org	10	MAINTAINER= yuri@FreeBSD.org
11	COMMENT= Chemical toolbox designed to speak the many languages of chemical data	11	COMMENT= Chemical toolbox designed to speak the many languages of chemical data
12		12
13	LICENSE= GPLv2+	13	LICENSE= GPLv2+
14	LICENSE_FILE= ${WRKSRC}/COPYING
15		14
		15	BUILD_DEPENDS= rapidjson>0:devel/rapidjson
		16	LIB_DEPENDS= libmaeparser.so:science/maeparser \
		17	libcoordgen.so:science/coordgenlibs \
		18	libboost_thread.so:devel/boost-libs
		19
16	CONFLICTS_INSTALL= babel-*	20	CONFLICTS_INSTALL= babel-*
17		21
18	USES= compiler:c++11-lang cmake eigen:3 gnome	22	USES= cmake compiler:c++11-lang eigen:3 gnome pkgconfig tar:bz2
19	USE_CXXSTD= gnu++98	23	USE_CXXSTD= gnu++98
20	USE_GNOME= libxml2	24	USE_GNOME= libxml2
		25
21	USE_LDCONFIG= yes	26	USE_LDCONFIG= yes
		27	CMAKE_ON= WITH_COORDGEN WITH_JSON OPENBABEL_USE_SYSTEM_RAPIDJSON WITH_MAEPARSER
		28	WRKSRC= ${WRKDIR}/${PORTNAME}-${PORTVERSION}
		29	PLIST_SUB= VERSION=3.1.0 # To be replaced by ${PORTVERSION} nexttime!
22		30
23	PLIST_SUB= VERSION="${PORTVERSION}"
24
25	OPTIONS_DEFINE= CAIRO PYTHON GUI	31	OPTIONS_DEFINE= CAIRO PYTHON GUI
26	OPTIONS_DEFAULT= PYTHON GUI	32	OPTIONS_DEFAULT=CAIRO PYTHON GUI
27	OPTIONS_SUB= yes	33	OPTIONS_SUB= yes
28		34
29	CAIRO_DESC= PNG support via cairo library	35	CAIRO_DESC= PNG support via cairo library
30	CAIRO_USES= pkgconfig
31	CAIRO_USE= GNOME=cairo	36	CAIRO_USE= GNOME=cairo
32		37
33	PYTHON_USES= python	38	PYTHON_USES= python
Lines 44-57 Link Here
44	USE_CXXSTD= c++11	49	USE_CXXSTD= c++11
45	.endif	50	.endif
46		51
47	post-patch:	52	pre-configure:
48	${REINPLACE_CMD} -e '/pkgconfig/s,$${LIB_INSTALL_DIR},libdata,' \	53	${REINPLACE_CMD} -e '/pkgconfig/s,$${LIB_INSTALL_DIR},libdata,' \
49	${WRKSRC}/CMakeLists.txt	54	${WRKSRC}/CMakeLists.txt
50	${REINPLACE_CMD} -e 's,man/man1,../man/man1,' \
51	${WRKSRC}/doc/CMakeLists.txt
52		55
53	post-patch-CAIRO-off:	56	pre-configure-CAIRO-off:
54	${REINPLACE_CMD} -e '/find_package(Cairo)/d' \	57	${REINPLACE_CMD} -e '/find_package(Cairo)/d' \
55	${WRKSRC}/CMakeLists.txt	58	${WRKSRC}/CMakeLists.txt
56		59
		60	post-install-PYTHON-on:
		61	(cd ${STAGEDIR}${PREFIX} && ${PYTHON_CMD} ${PYTHON_LIBDIR}/compileall.py \
		62	-d ${PREFIX} -f ${PYTHONPREFIX_SITELIBDIR:S,${PREFIX}/,,})
		63	(cd ${STAGEDIR}${PREFIX} && ${PYTHON_CMD} -O ${PYTHON_LIBDIR}/compileall.py \
		64	-d ${PREFIX} -f ${PYTHONPREFIX_SITELIBDIR:S,${PREFIX}/,,})
		65
57	.include <bsd.port.post.mk>	66	.include <bsd.port.post.mk>

Lines 1-14 Link Here

(-)science/openbabel/pkg-plist (-100 / +124 lines)
1	bin/babel
2	bin/obabel	1	bin/obabel
3	bin/obchiral
4	bin/obconformer	2	bin/obconformer
5	bin/obdistgen	3	bin/obdistgen
6	bin/obenergy	4	bin/obenergy
7	bin/obfit	5	bin/obfit
		6	bin/obfitall
8	bin/obgen	7	bin/obgen
9	bin/obgrep	8	bin/obgrep
10	%%GUI%%bin/obgui	9	%%GUI%%bin/obgui
11	bin/obminimize	10	bin/obminimize
		11	bin/obmm
12	bin/obprobe	12	bin/obprobe
13	bin/obprop	13	bin/obprop
14	bin/obrms	14	bin/obrms
Lines 20-115 Link Here
20	bin/obthermo	20	bin/obthermo
21	bin/roundtrip	21	bin/roundtrip
22	include/inchi/inchi_api.h	22	include/inchi/inchi_api.h
23	include/openbabel-2.0/openbabel/alias.h	23	include/openbabel3/LBFGS.h
24	include/openbabel-2.0/openbabel/atom.h	24	include/openbabel3/LBFGS/LineSearchBacktracking.h
25	include/openbabel-2.0/openbabel/atomclass.h	25	include/openbabel3/LBFGS/LineSearchBracketing.h
26	include/openbabel-2.0/openbabel/babelconfig.h	26	include/openbabel3/LBFGS/LineSearchNocedalWright.h
27	include/openbabel-2.0/openbabel/base.h	27	include/openbabel3/LBFGS/Param.h
28	include/openbabel-2.0/openbabel/bitvec.h	28	include/openbabel3/openbabel/alias.h
29	include/openbabel-2.0/openbabel/bond.h	29	include/openbabel3/openbabel/atom.h
30	include/openbabel-2.0/openbabel/bondtyper.h	30	include/openbabel3/openbabel/babelconfig.h
31	include/openbabel-2.0/openbabel/builder.h	31	include/openbabel3/openbabel/base.h
32	include/openbabel-2.0/openbabel/canon.h	32	include/openbabel3/openbabel/bitvec.h
33	include/openbabel-2.0/openbabel/chains.h	33	include/openbabel3/openbabel/bond.h
34	include/openbabel-2.0/openbabel/chargemodel.h	34	include/openbabel3/openbabel/bondtyper.h
35	include/openbabel-2.0/openbabel/chemdrawcdx.h	35	include/openbabel3/openbabel/builder.h
36	include/openbabel-2.0/openbabel/chiral.h	36	include/openbabel3/openbabel/canon.h
37	include/openbabel-2.0/openbabel/conformersearch.h	37	include/openbabel3/openbabel/chains.h
38	include/openbabel-2.0/openbabel/data.h	38	include/openbabel3/openbabel/chargemodel.h
39	include/openbabel-2.0/openbabel/data_utilities.h	39	include/openbabel3/openbabel/chemdrawcdx.h
40	include/openbabel-2.0/openbabel/descriptor.h	40	include/openbabel3/openbabel/conformersearch.h
41	include/openbabel-2.0/openbabel/distgeom.h	41	include/openbabel3/openbabel/data.h
42	include/openbabel-2.0/openbabel/dlhandler.h	42	include/openbabel3/openbabel/data_utilities.h
43	include/openbabel-2.0/openbabel/fingerprint.h	43	include/openbabel3/openbabel/depict/asciipainter.h
44	include/openbabel-2.0/openbabel/forcefield.h	44	include/openbabel3/openbabel/depict/cairopainter.h
45	include/openbabel-2.0/openbabel/format.h	45	include/openbabel3/openbabel/depict/commandpainter.h
46	include/openbabel-2.0/openbabel/generic.h	46	include/openbabel3/openbabel/depict/depict.h
47	include/openbabel-2.0/openbabel/graphsym.h	47	include/openbabel3/openbabel/depict/painter.h
48	include/openbabel-2.0/openbabel/grid.h	48	include/openbabel3/openbabel/depict/svgpainter.h
49	include/openbabel-2.0/openbabel/griddata.h	49	include/openbabel3/openbabel/descriptor.h
50	include/openbabel-2.0/openbabel/groupcontrib.h	50	include/openbabel3/openbabel/distgeom.h
51	include/openbabel-2.0/openbabel/inchiformat.h	51	include/openbabel3/openbabel/dlhandler.h
52	include/openbabel-2.0/openbabel/internalcoord.h	52	include/openbabel3/openbabel/elements.h
53	include/openbabel-2.0/openbabel/isomorphism.h	53	include/openbabel3/openbabel/fingerprint.h
54	include/openbabel-2.0/openbabel/json/customwriter.h	54	include/openbabel3/openbabel/forcefield.h
55	include/openbabel-2.0/openbabel/json/json-forwards.h	55	include/openbabel3/openbabel/format.h
56	include/openbabel-2.0/openbabel/json/json.h	56	include/openbabel3/openbabel/generic.h
57	include/openbabel-2.0/openbabel/kinetics.h	57	include/openbabel3/openbabel/graphsym.h
58	include/openbabel-2.0/openbabel/lineend.h	58	include/openbabel3/openbabel/grid.h
59	include/openbabel-2.0/openbabel/locale.h	59	include/openbabel3/openbabel/griddata.h
60	include/openbabel-2.0/openbabel/math/align.h	60	include/openbabel3/openbabel/groupcontrib.h
61	include/openbabel-2.0/openbabel/math/erf.h	61	include/openbabel3/openbabel/inchiformat.h
62	include/openbabel-2.0/openbabel/math/matrix3x3.h	62	include/openbabel3/openbabel/internalcoord.h
63	include/openbabel-2.0/openbabel/math/spacegroup.h	63	include/openbabel3/openbabel/isomorphism.h
64	include/openbabel-2.0/openbabel/math/transform3d.h	64	include/openbabel3/openbabel/json.h
65	include/openbabel-2.0/openbabel/math/vector3.h	65	include/openbabel3/openbabel/kekulize.h
66	include/openbabel-2.0/openbabel/matrix.h	66	include/openbabel3/openbabel/kinetics.h
67	include/openbabel-2.0/openbabel/mcdlutil.h	67	include/openbabel3/openbabel/lineend.h
68	include/openbabel-2.0/openbabel/mol.h	68	include/openbabel3/openbabel/locale.h
69	include/openbabel-2.0/openbabel/molchrg.h	69	include/openbabel3/openbabel/math/align.h
70	include/openbabel-2.0/openbabel/obconversion.h	70	include/openbabel3/openbabel/math/erf.h
71	include/openbabel-2.0/openbabel/oberror.h	71	include/openbabel3/openbabel/math/matrix3x3.h
72	include/openbabel-2.0/openbabel/obiter.h	72	include/openbabel3/openbabel/math/spacegroup.h
73	include/openbabel-2.0/openbabel/obmolecformat.h	73	include/openbabel3/openbabel/math/transform3d.h
74	include/openbabel-2.0/openbabel/obutil.h	74	include/openbabel3/openbabel/math/vector3.h
75	include/openbabel-2.0/openbabel/op.h	75	include/openbabel3/openbabel/matrix.h
76	include/openbabel-2.0/openbabel/optransform.h	76	include/openbabel3/openbabel/mcdlutil.h
77	include/openbabel-2.0/openbabel/parsmart.h	77	include/openbabel3/openbabel/mol.h
78	include/openbabel-2.0/openbabel/patty.h	78	include/openbabel3/openbabel/molchrg.h
79	include/openbabel-2.0/openbabel/phmodel.h	79	include/openbabel3/openbabel/obconversion.h
80	include/openbabel-2.0/openbabel/plugin.h	80	include/openbabel3/openbabel/oberror.h
81	include/openbabel-2.0/openbabel/pointgroup.h	81	include/openbabel3/openbabel/obfunctions.h
82	include/openbabel-2.0/openbabel/query.h	82	include/openbabel3/openbabel/obiter.h
83	include/openbabel-2.0/openbabel/rand.h	83	include/openbabel3/openbabel/obmolecformat.h
84	include/openbabel-2.0/openbabel/reaction.h	84	include/openbabel3/openbabel/obutil.h
85	include/openbabel-2.0/openbabel/residue.h	85	include/openbabel3/openbabel/op.h
86	include/openbabel-2.0/openbabel/ring.h	86	include/openbabel3/openbabel/optransform.h
87	include/openbabel-2.0/openbabel/rotamer.h	87	include/openbabel3/openbabel/parsmart.h
88	include/openbabel-2.0/openbabel/rotor.h	88	include/openbabel3/openbabel/patty.h
89	include/openbabel-2.0/openbabel/shared_ptr.h	89	include/openbabel3/openbabel/phmodel.h
90	include/openbabel-2.0/openbabel/spectrophore.h	90	include/openbabel3/openbabel/plugin.h
91	include/openbabel-2.0/openbabel/stereo/bindings.h	91	include/openbabel3/openbabel/pointgroup.h
92	include/openbabel-2.0/openbabel/stereo/cistrans.h	92	include/openbabel3/openbabel/query.h
93	include/openbabel-2.0/openbabel/stereo/squareplanar.h	93	include/openbabel3/openbabel/reaction.h
94	include/openbabel-2.0/openbabel/stereo/stereo.h	94	include/openbabel3/openbabel/reactionfacade.h
95	include/openbabel-2.0/openbabel/stereo/tetrahedral.h	95	include/openbabel3/openbabel/residue.h
96	include/openbabel-2.0/openbabel/stereo/tetranonplanar.h	96	include/openbabel3/openbabel/ring.h
97	include/openbabel-2.0/openbabel/stereo/tetraplanar.h	97	include/openbabel3/openbabel/rotamer.h
98	include/openbabel-2.0/openbabel/tautomer.h	98	include/openbabel3/openbabel/rotor.h
99	include/openbabel-2.0/openbabel/text.h	99	include/openbabel3/openbabel/shared_ptr.h
100	include/openbabel-2.0/openbabel/tokenst.h	100	include/openbabel3/openbabel/spectrophore.h
101	include/openbabel-2.0/openbabel/typer.h	101	include/openbabel3/openbabel/stereo/bindings.h
102	include/openbabel-2.0/openbabel/xml.h	102	include/openbabel3/openbabel/stereo/cistrans.h
103	lib/cmake/openbabel2/OpenBabel2Config.cmake	103	include/openbabel3/openbabel/stereo/squareplanar.h
104	lib/cmake/openbabel2/OpenBabel2ConfigVersion.cmake	104	include/openbabel3/openbabel/stereo/stereo.h
105	lib/cmake/openbabel2/OpenBabel2_EXPORTS-%%CMAKE_BUILD_TYPE%%.cmake	105	include/openbabel3/openbabel/stereo/tetrahedral.h
106	lib/cmake/openbabel2/OpenBabel2_EXPORTS.cmake	106	include/openbabel3/openbabel/stereo/tetranonplanar.h
		107	include/openbabel3/openbabel/stereo/tetraplanar.h
		108	include/openbabel3/openbabel/tautomer.h
		109	include/openbabel3/openbabel/text.h
		110	include/openbabel3/openbabel/tokenst.h
		111	include/openbabel3/openbabel/typer.h
		112	include/openbabel3/openbabel/xml.h
		113	lib/cmake/openbabel3/OpenBabel3Config.cmake
		114	lib/cmake/openbabel3/OpenBabel3ConfigVersion.cmake
		115	lib/cmake/openbabel3/OpenBabel3_EXPORTS-%%CMAKE_BUILD_TYPE%%.cmake
		116	lib/cmake/openbabel3/OpenBabel3_EXPORTS.cmake
107	lib/libinchi.so	117	lib/libinchi.so
108	lib/libinchi.so.0	118	lib/libinchi.so.0
109	lib/libinchi.so.0.4.1	119	lib/libinchi.so.0.4.1
110	lib/libopenbabel.so	120	lib/libopenbabel.so
111	lib/libopenbabel.so.5	121	lib/libopenbabel.so.7
112	lib/libopenbabel.so.5.0.0	122	lib/libopenbabel.so.7.0.0
113	lib/openbabel/%%VERSION%%/APIInterface.so	123	lib/openbabel/%%VERSION%%/APIInterface.so
114	lib/openbabel/%%VERSION%%/CSRformat.so	124	lib/openbabel/%%VERSION%%/CSRformat.so
115	lib/openbabel/%%VERSION%%/MCDLformat.so	125	lib/openbabel/%%VERSION%%/MCDLformat.so
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142	lib/openbabel/%%VERSION%%/cmlformat.so	152	lib/openbabel/%%VERSION%%/cmlformat.so
143	lib/openbabel/%%VERSION%%/cmlreactformat.so	153	lib/openbabel/%%VERSION%%/cmlreactformat.so
		154	lib/openbabel/%%VERSION%%/cofformat.so
144	lib/openbabel/%%VERSION%%/confabreport.so	155	lib/openbabel/%%VERSION%%/confabreport.so
145	lib/openbabel/%%VERSION%%/copyformat.so	156	lib/openbabel/%%VERSION%%/copyformat.so
146	lib/openbabel/%%VERSION%%/crkformat.so	157	lib/openbabel/%%VERSION%%/crkformat.so
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174	lib/openbabel/%%VERSION%%/lmpdatformat.so	185	lib/openbabel/%%VERSION%%/lmpdatformat.so
175	lib/openbabel/%%VERSION%%/lpmdformat.so	186	lib/openbabel/%%VERSION%%/lpmdformat.so
		187	lib/openbabel/%%VERSION%%/maeformat.so
176	lib/openbabel/%%VERSION%%/mdffformat.so	188	lib/openbabel/%%VERSION%%/mdffformat.so
177	lib/openbabel/%%VERSION%%/mdlformat.so	189	lib/openbabel/%%VERSION%%/mdlformat.so
178	lib/openbabel/%%VERSION%%/mmcifformat.so	190	lib/openbabel/%%VERSION%%/mmcifformat.so
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201	lib/openbabel/%%VERSION%%/plugin_forcefields.so	213	lib/openbabel/%%VERSION%%/plugin_forcefields.so
202	lib/openbabel/%%VERSION%%/plugin_ops.so	214	lib/openbabel/%%VERSION%%/plugin_ops.so
203	%%CAIRO%%lib/openbabel/%%VERSION%%/png2format.so	215	lib/openbabel/%%VERSION%%/png2format.so
204	lib/openbabel/%%VERSION%%/pngformat.so	216	lib/openbabel/%%VERSION%%/pngformat.so
205	lib/openbabel/%%VERSION%%/pointcloudformat.so	217	lib/openbabel/%%VERSION%%/pointcloudformat.so
206	lib/openbabel/%%VERSION%%/posformat.so	218	lib/openbabel/%%VERSION%%/posformat.so
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211	lib/openbabel/%%VERSION%%/pwscfformat.so	223	lib/openbabel/%%VERSION%%/pwscfformat.so
212	lib/openbabel/%%VERSION%%/qchemformat.so	224	lib/openbabel/%%VERSION%%/qchemformat.so
213	lib/openbabel/%%VERSION%%/reportformat.so	225	lib/openbabel/%%VERSION%%/reportformat.so
		226	lib/openbabel/%%VERSION%%/rinchiformat.so
214	lib/openbabel/%%VERSION%%/rsmiformat.so	227	lib/openbabel/%%VERSION%%/rsmiformat.so
215	lib/openbabel/%%VERSION%%/rxnformat.so	228	lib/openbabel/%%VERSION%%/rxnformat.so
216	lib/openbabel/%%VERSION%%/shelxformat.so	229	lib/openbabel/%%VERSION%%/shelxformat.so
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228	lib/openbabel/%%VERSION%%/vaspformat.so	241	lib/openbabel/%%VERSION%%/vaspformat.so
229	lib/openbabel/%%VERSION%%/viewmolformat.so	242	lib/openbabel/%%VERSION%%/viewmolformat.so
		243	lib/openbabel/%%VERSION%%/wlnformat.so
230	lib/openbabel/%%VERSION%%/xedformat.so	244	lib/openbabel/%%VERSION%%/xedformat.so
231	lib/openbabel/%%VERSION%%/xmlformat.so	245	lib/openbabel/%%VERSION%%/xmlformat.so
232	lib/openbabel/%%VERSION%%/xsfformat.so	246	lib/openbabel/%%VERSION%%/xsfformat.so
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233	lib/openbabel/%%VERSION%%/xyzformat.so	247	lib/openbabel/%%VERSION%%/xyzformat.so
234	lib/openbabel/%%VERSION%%/yasaraformat.so	248	lib/openbabel/%%VERSION%%/yasaraformat.so
235	lib/openbabel/%%VERSION%%/zindoformat.so	249	lib/openbabel/%%VERSION%%/zindoformat.so
236	%%PYTHON%%%%PYTHON_SITELIBDIR%%/_openbabel.so	250	%%PYTHON%%%%PYTHON_SITELIBDIR%%/openbabel/__init__.py
237	%%PYTHON%%%%PYTHON_SITELIBDIR%%/openbabel.py	251	%%PYTHON%%%%PYTHON_SITELIBDIR%%/openbabel/__pycache__/__init__.cpython-37.opt-1.pyc
238	%%PYTHON%%%%PYTHON_SITELIBDIR%%/pybel.py	252	%%PYTHON%%%%PYTHON_SITELIBDIR%%/openbabel/__pycache__/__init__.cpython-37.pyc
239	libdata/pkgconfig/openbabel-2.0.pc	253	%%PYTHON%%%%PYTHON_SITELIBDIR%%/openbabel/__pycache__/openbabel.cpython-37.opt-1.pyc
240	man/man1/babel.1.gz	254	%%PYTHON%%%%PYTHON_SITELIBDIR%%/openbabel/__pycache__/openbabel.cpython-37.pyc
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		260	libdata/pkgconfig/openbabel-3.pc
241	man/man1/obabel.1.gz	261	man/man1/obabel.1.gz
242	man/man1/obchiral.1.gz	262	man/man1/obchiral.1.gz
243	man/man1/obconformer.1.gz	263	man/man1/obconformer.1.gz
		264	man/man1/obdistgen.1.gz
244	man/man1/obenergy.1.gz	265	man/man1/obenergy.1.gz
245	man/man1/obfit.1.gz	266	man/man1/obfit.1.gz
246	man/man1/obgen.1.gz	267	man/man1/obgen.1.gz
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249	man/man1/obminimize.1.gz	270	man/man1/obminimize.1.gz
250	man/man1/obprobe.1.gz	271	man/man1/obprobe.1.gz
251	man/man1/obprop.1.gz	272	man/man1/obprop.1.gz
		273	man/man1/obrms.1.gz
252	man/man1/obrotamer.1.gz	274	man/man1/obrotamer.1.gz
253	man/man1/obrotate.1.gz	275	man/man1/obrotate.1.gz
254	man/man1/obspectrophore.1.gz	276	man/man1/obspectrophore.1.gz
		277	man/man1/obsym.1.gz
		278	man/man1/obtautomer.1.gz
		279	man/man1/obthermo.1.gz
255	man/man1/roundtrip.1.gz	280	man/man1/roundtrip.1.gz
256	%%DATADIR%%/%%VERSION%%/MACCS.txt	281	%%DATADIR%%/%%VERSION%%/MACCS.txt
257	%%DATADIR%%/%%VERSION%%/SMARTS_InteLigand.txt	282	%%DATADIR%%/%%VERSION%%/SMARTS_InteLigand.txt
258	%%DATADIR%%/%%VERSION%%/UFF.prm	283	%%DATADIR%%/%%VERSION%%/UFF.prm
259	%%DATADIR%%/%%VERSION%%/aromatic.txt
260	%%DATADIR%%/%%VERSION%%/atomization-energies.txt	284	%%DATADIR%%/%%VERSION%%/atomization-energies.txt
261	%%DATADIR%%/%%VERSION%%/atomtyp.txt	285	%%DATADIR%%/%%VERSION%%/atomtyp.txt
262	%%DATADIR%%/%%VERSION%%/babel_povray3.inc	286	%%DATADIR%%/%%VERSION%%/babel_povray3.inc
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270	%%DATADIR%%/%%VERSION%%/eem2015hn.txt	294	%%DATADIR%%/%%VERSION%%/eem2015hn.txt
271	%%DATADIR%%/%%VERSION%%/element.txt
272	%%DATADIR%%/%%VERSION%%/eqeqIonizations.txt	295	%%DATADIR%%/%%VERSION%%/eqeqIonizations.txt
273	%%DATADIR%%/%%VERSION%%/fragments.txt
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275	%%DATADIR%%/%%VERSION%%/gaff.prm	297	%%DATADIR%%/%%VERSION%%/gaff.prm
276	%%DATADIR%%/%%VERSION%%/ghemical.prm	298	%%DATADIR%%/%%VERSION%%/ghemical.prm
277	%%DATADIR%%/%%VERSION%%/isotope-small.txt
278	%%DATADIR%%/%%VERSION%%/isotope.txt
279	%%DATADIR%%/%%VERSION%%/logp.txt	299	%%DATADIR%%/%%VERSION%%/logp.txt
280	%%DATADIR%%/%%VERSION%%/mpC.txt
281	%%DATADIR%%/%%VERSION%%/mmff94.ff	300	%%DATADIR%%/%%VERSION%%/mmff94.ff
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296	%%DATADIR%%/%%VERSION%%/mmffvdw.par	315	%%DATADIR%%/%%VERSION%%/mmffvdw.par
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298	%%DATADIR%%/%%VERSION%%/patterns.txt	318	%%DATADIR%%/%%VERSION%%/patterns.txt
299	%%DATADIR%%/%%VERSION%%/phmodel.txt	319	%%DATADIR%%/%%VERSION%%/phmodel.txt
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303	%%DATADIR%%/%%VERSION%%/resdata.txt	323	%%DATADIR%%/%%VERSION%%/resdata.txt
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310	%%DATADIR%%/%%VERSION%%/torlib.txt	333	%%DATADIR%%/%%VERSION%%/torlib.txt
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311	%%DATADIR%%/%%VERSION%%/types.txt	335	%%DATADIR%%/%%VERSION%%/types.txt