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Date:      Wed, 13 Jan 2021 04:02:26 +0000 (UTC)
From:      Yuri Victorovich <yuri@FreeBSD.org>
To:        ports-committers@freebsd.org, svn-ports-all@freebsd.org, svn-ports-head@freebsd.org
Subject:   svn commit: r561438 - head/science/openbabel
Message-ID:  <202101130402.10D42QYP050109@repo.freebsd.org>

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Author: yuri
Date: Wed Jan 13 04:02:26 2021
New Revision: 561438
URL: https://svnweb.freebsd.org/changeset/ports/561438

Log:
  science/openbabel: Update 2.4.1 -> 3.1.1

Modified:
  head/science/openbabel/Makefile
  head/science/openbabel/distinfo
  head/science/openbabel/pkg-plist

Modified: head/science/openbabel/Makefile
==============================================================================
--- head/science/openbabel/Makefile	Wed Jan 13 03:31:32 2021	(r561437)
+++ head/science/openbabel/Makefile	Wed Jan 13 04:02:26 2021	(r561438)
@@ -2,40 +2,45 @@
 # $FreeBSD$
 
 PORTNAME=	openbabel
-PORTVERSION=	2.4.1
-PORTREVISION=	6
+DISTVERSION=	3.1.1
+DISTVERSIONSUFFIX=	-source
 CATEGORIES=	science
-MASTER_SITES=	SF
+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=		compiler:c++11-lang cmake eigen:3 gnome
+USES=		cmake compiler:c++11-lang eigen:3 gnome pkgconfig tar:bz2
 USE_CXXSTD=	gnu++98
 USE_GNOME=	libxml2
 USE_LDCONFIG=	yes
 
-PLIST_SUB=	VERSION="${PORTVERSION}"
+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!
 
-OPTIONS_DEFINE=	CAIRO PYTHON GUI
-OPTIONS_DEFAULT=	PYTHON GUI
-OPTIONS_SUB=	yes
+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
+CAIRO_DESC=		PNG support via cairo library
+CAIRO_USE=		GNOME=cairo
 
-PYTHON_USES=	python
+PYTHON_USES=		python
 PYTHON_CMAKE_BOOL=	PYTHON_BINDINGS
 
-GUI_CMAKE_BOOL=	BUILD_GUI
-GUI_CMAKE_ON=	-DwxWidgets_CONFIG_EXECUTABLE:STRING=${WX_CONFIG}
-GUI_USE=	WX=3.0
+GUI_CMAKE_BOOL=		BUILD_GUI
+GUI_CMAKE_ON=		-DwxWidgets_CONFIG_EXECUTABLE:STRING=${WX_CONFIG}
+GUI_USE=		WX=3.0
 
 .include <bsd.port.pre.mk>
 
@@ -44,14 +49,18 @@ CXXFLAGS+=	-Wno-narrowing
 USE_CXXSTD=	c++11
 .endif
 
-post-patch:
+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
 
-post-patch-CAIRO-off:
+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>

Modified: head/science/openbabel/distinfo
==============================================================================
--- head/science/openbabel/distinfo	Wed Jan 13 03:31:32 2021	(r561437)
+++ head/science/openbabel/distinfo	Wed Jan 13 04:02:26 2021	(r561438)
@@ -1,3 +1,3 @@
-TIMESTAMP = 1495085400
-SHA256 (openbabel-2.4.1.tar.gz) = 204136582cdfe51d792000b20202de8950218d617fd9c6e18cee36706a376dfc
-SIZE (openbabel-2.4.1.tar.gz) = 11618304
+TIMESTAMP = 1609084505
+SHA256 (openbabel-3.1.1-source.tar.bz2) = a6ec8381d59ea32a4b241c8b1fbd799acb52be94ab64cdbd72506fb4e2270e68
+SIZE (openbabel-3.1.1-source.tar.bz2) = 27743669

Modified: head/science/openbabel/pkg-plist
==============================================================================
--- head/science/openbabel/pkg-plist	Wed Jan 13 03:31:32 2021	(r561437)
+++ head/science/openbabel/pkg-plist	Wed Jan 13 04:02:26 2021	(r561438)
@@ -1,14 +1,14 @@
-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
@@ -20,96 +20,106 @@ bin/obtautomer
 bin/obthermo
 bin/roundtrip
 include/inchi/inchi_api.h
-include/openbabel-2.0/openbabel/alias.h
-include/openbabel-2.0/openbabel/atom.h
-include/openbabel-2.0/openbabel/atomclass.h
-include/openbabel-2.0/openbabel/babelconfig.h
-include/openbabel-2.0/openbabel/base.h
-include/openbabel-2.0/openbabel/bitvec.h
-include/openbabel-2.0/openbabel/bond.h
-include/openbabel-2.0/openbabel/bondtyper.h
-include/openbabel-2.0/openbabel/builder.h
-include/openbabel-2.0/openbabel/canon.h
-include/openbabel-2.0/openbabel/chains.h
-include/openbabel-2.0/openbabel/chargemodel.h
-include/openbabel-2.0/openbabel/chemdrawcdx.h
-include/openbabel-2.0/openbabel/chiral.h
-include/openbabel-2.0/openbabel/conformersearch.h
-include/openbabel-2.0/openbabel/data.h
-include/openbabel-2.0/openbabel/data_utilities.h
-include/openbabel-2.0/openbabel/descriptor.h
-include/openbabel-2.0/openbabel/distgeom.h
-include/openbabel-2.0/openbabel/dlhandler.h
-include/openbabel-2.0/openbabel/fingerprint.h
-include/openbabel-2.0/openbabel/forcefield.h
-include/openbabel-2.0/openbabel/format.h
-include/openbabel-2.0/openbabel/generic.h
-include/openbabel-2.0/openbabel/graphsym.h
-include/openbabel-2.0/openbabel/grid.h
-include/openbabel-2.0/openbabel/griddata.h
-include/openbabel-2.0/openbabel/groupcontrib.h
-include/openbabel-2.0/openbabel/inchiformat.h
-include/openbabel-2.0/openbabel/internalcoord.h
-include/openbabel-2.0/openbabel/isomorphism.h
-include/openbabel-2.0/openbabel/json/customwriter.h
-include/openbabel-2.0/openbabel/json/json-forwards.h
-include/openbabel-2.0/openbabel/json/json.h
-include/openbabel-2.0/openbabel/kinetics.h
-include/openbabel-2.0/openbabel/lineend.h
-include/openbabel-2.0/openbabel/locale.h
-include/openbabel-2.0/openbabel/math/align.h
-include/openbabel-2.0/openbabel/math/erf.h
-include/openbabel-2.0/openbabel/math/matrix3x3.h
-include/openbabel-2.0/openbabel/math/spacegroup.h
-include/openbabel-2.0/openbabel/math/transform3d.h
-include/openbabel-2.0/openbabel/math/vector3.h
-include/openbabel-2.0/openbabel/matrix.h
-include/openbabel-2.0/openbabel/mcdlutil.h
-include/openbabel-2.0/openbabel/mol.h
-include/openbabel-2.0/openbabel/molchrg.h
-include/openbabel-2.0/openbabel/obconversion.h
-include/openbabel-2.0/openbabel/oberror.h
-include/openbabel-2.0/openbabel/obiter.h
-include/openbabel-2.0/openbabel/obmolecformat.h
-include/openbabel-2.0/openbabel/obutil.h
-include/openbabel-2.0/openbabel/op.h
-include/openbabel-2.0/openbabel/optransform.h
-include/openbabel-2.0/openbabel/parsmart.h
-include/openbabel-2.0/openbabel/patty.h
-include/openbabel-2.0/openbabel/phmodel.h
-include/openbabel-2.0/openbabel/plugin.h
-include/openbabel-2.0/openbabel/pointgroup.h
-include/openbabel-2.0/openbabel/query.h
-include/openbabel-2.0/openbabel/rand.h
-include/openbabel-2.0/openbabel/reaction.h
-include/openbabel-2.0/openbabel/residue.h
-include/openbabel-2.0/openbabel/ring.h
-include/openbabel-2.0/openbabel/rotamer.h
-include/openbabel-2.0/openbabel/rotor.h
-include/openbabel-2.0/openbabel/shared_ptr.h
-include/openbabel-2.0/openbabel/spectrophore.h
-include/openbabel-2.0/openbabel/stereo/bindings.h
-include/openbabel-2.0/openbabel/stereo/cistrans.h
-include/openbabel-2.0/openbabel/stereo/squareplanar.h
-include/openbabel-2.0/openbabel/stereo/stereo.h
-include/openbabel-2.0/openbabel/stereo/tetrahedral.h
-include/openbabel-2.0/openbabel/stereo/tetranonplanar.h
-include/openbabel-2.0/openbabel/stereo/tetraplanar.h
-include/openbabel-2.0/openbabel/tautomer.h
-include/openbabel-2.0/openbabel/text.h
-include/openbabel-2.0/openbabel/tokenst.h
-include/openbabel-2.0/openbabel/typer.h
-include/openbabel-2.0/openbabel/xml.h
-lib/cmake/openbabel2/OpenBabel2Config.cmake
-lib/cmake/openbabel2/OpenBabel2ConfigVersion.cmake
-lib/cmake/openbabel2/OpenBabel2_EXPORTS-%%CMAKE_BUILD_TYPE%%.cmake
-lib/cmake/openbabel2/OpenBabel2_EXPORTS.cmake
+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.5
-lib/libopenbabel.so.5.0.0
+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
@@ -141,6 +151,7 @@ lib/openbabel/%%VERSION%%/chemtoolformat.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
@@ -173,6 +184,7 @@ lib/openbabel/%%VERSION%%/inchiformat.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
@@ -211,6 +223,7 @@ lib/openbabel/%%VERSION%%/pubchemjsonformat.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
@@ -227,20 +240,28 @@ lib/openbabel/%%VERSION%%/turbomoleformat.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.so
-%%PYTHON%%%%PYTHON_SITELIBDIR%%/openbabel.py
-%%PYTHON%%%%PYTHON_SITELIBDIR%%/pybel.py
-libdata/pkgconfig/openbabel-2.0.pc
-man/man1/babel.1.gz
+%%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
@@ -249,14 +270,17 @@ man/man1/obgui.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
@@ -268,16 +292,11 @@ man/man1/roundtrip.1.gz
 %%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
@@ -294,6 +313,7 @@ man/man1/roundtrip.1.gz
 %%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
@@ -301,6 +321,9 @@ man/man1/roundtrip.1.gz
 %%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
@@ -308,4 +331,5 @@ man/man1/roundtrip.1.gz
 %%DATADIR%%/%%VERSION%%/svgformat.script
 %%DATADIR%%/%%VERSION%%/templates.sdf
 %%DATADIR%%/%%VERSION%%/torlib.txt
+%%DATADIR%%/%%VERSION%%/torsion.txt
 %%DATADIR%%/%%VERSION%%/types.txt



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