3 files changed, 293 insertions, 215 deletions

diff --git a/science/openbabel/Makefile b/science/openbabel/Makefile
index 261ca1bfa866..e0ec244e370f 100644
--- a/science/openbabel/Makefile
+++ b/science/openbabel/Makefile
@@ -7,18 +7,20 @@
 #
 
 PORTNAME=	openbabel
-PORTVERSION=	2.1.1
+PORTVERSION=	2.2.0
 CATEGORIES=	science
 MASTER_SITES=	SF
 
-MAINTAINER=	ports@FreeBSD.org
+MAINTAINER=	makc@issp.ac.ru
 COMMENT=	Chemistry file translation program
 
 USE_GNOME=	gnomehack gnometarget libxml2
 USE_AUTOTOOLS=	libtool:15
 USE_LDCONFIG=	yes
 
-MAN1=		obchiral.1 obfit.1 obgrep.1 obprop.1 obrotate.1 openbabel.1
+MAN1=		obchiral.1 obconformer.1 obenergy.1 obfit.1 obgen.1 obgrep.1 \
+		obminimize.1 obprobe.1 obprop.1 obrotamer.1 obrotate.1 \
+		openbabel.1 roundtrip.1
 
 PLIST_SUB=	VERSION="${PORTVERSION}"
 
diff --git a/science/openbabel/distinfo b/science/openbabel/distinfo
index a1b29ec9dc60..5832f2af1fad 100644
--- a/science/openbabel/distinfo
+++ b/science/openbabel/distinfo
@@ -1,3 +1,3 @@
-MD5 (openbabel-2.1.1.tar.gz) = a2a002c6913d6fb94fdc7dede2166194
-SHA256 (openbabel-2.1.1.tar.gz) = 2e36ac296d60ca2b296743e766b8180d11c18eaa46c09808abeb28934e64fbe5
-SIZE (openbabel-2.1.1.tar.gz) = 6149509
+MD5 (openbabel-2.2.0.tar.gz) = 643a18c7ba09254d36e93afd6277346f
+SHA256 (openbabel-2.2.0.tar.gz) = a898b79336c7372c901bcc7e5f83db7b8e79f8e864be6a262f515b3e088bc607
+SIZE (openbabel-2.2.0.tar.gz) = 6127264
diff --git a/science/openbabel/pkg-plist b/science/openbabel/pkg-plist
index 54fa72d173de..44d0108a5f4f 100644
--- a/science/openbabel/pkg-plist
+++ b/science/openbabel/pkg-plist
@@ -1,35 +1,47 @@
 bin/obchiral
+bin/obconformer
 bin/obenergy
 bin/obfit
+bin/obgen
 bin/obgrep
 bin/obminimize
+bin/obprobe
 bin/obprop
 bin/obrotamer
 bin/obrotate
 bin/openbabel
 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/chemdrawcdx.h
 include/openbabel-2.0/openbabel/chiral.h
 include/openbabel-2.0/openbabel/data.h
+include/openbabel-2.0/openbabel/descriptor.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/grid.h
+include/openbabel-2.0/openbabel/griddata.h
 include/openbabel-2.0/openbabel/groupcontrib.h
 include/openbabel-2.0/openbabel/internalcoord.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/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/mol.h
@@ -39,249 +51,313 @@ 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/pluginiter.h
+include/openbabel-2.0/openbabel/plugin.h
+include/openbabel-2.0/openbabel/pointgroup.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/tokenst.h
 include/openbabel-2.0/openbabel/typer.h
 include/openbabel-2.0/openbabel/xml.h
-lib/libinchi.a
-lib/libinchi.la
-lib/libinchi.so
-lib/libinchi.so.0
 lib/libopenbabel.a
 lib/libopenbabel.la
 lib/libopenbabel.so
 lib/libopenbabel.so.3
-lib/openbabel/APIInterface.a
-lib/openbabel/APIInterface.la
-lib/openbabel/APIInterface.so
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-lib/openbabel/PQSformat.so
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-lib/openbabel/alchemyformat.so
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+lib/openbabel/%%VERSION%%/shelxformat.la
+lib/openbabel/%%VERSION%%/shelxformat.so
+lib/openbabel/%%VERSION%%/smilesformat.a
+lib/openbabel/%%VERSION%%/smilesformat.la
+lib/openbabel/%%VERSION%%/smilesformat.so
+lib/openbabel/%%VERSION%%/thermoformat.a
+lib/openbabel/%%VERSION%%/thermoformat.la
+lib/openbabel/%%VERSION%%/thermoformat.so
+lib/openbabel/%%VERSION%%/tinkerformat.a
+lib/openbabel/%%VERSION%%/tinkerformat.la
+lib/openbabel/%%VERSION%%/tinkerformat.so
+lib/openbabel/%%VERSION%%/titleformat.a
+lib/openbabel/%%VERSION%%/titleformat.la
+lib/openbabel/%%VERSION%%/titleformat.so
+lib/openbabel/%%VERSION%%/turbomoleformat.a
+lib/openbabel/%%VERSION%%/turbomoleformat.la
+lib/openbabel/%%VERSION%%/turbomoleformat.so
+lib/openbabel/%%VERSION%%/unichemformat.a
+lib/openbabel/%%VERSION%%/unichemformat.la
+lib/openbabel/%%VERSION%%/unichemformat.so
+lib/openbabel/%%VERSION%%/viewmolformat.a
+lib/openbabel/%%VERSION%%/viewmolformat.la
+lib/openbabel/%%VERSION%%/viewmolformat.so
+lib/openbabel/%%VERSION%%/xedformat.a
+lib/openbabel/%%VERSION%%/xedformat.la
+lib/openbabel/%%VERSION%%/xedformat.so
+lib/openbabel/%%VERSION%%/xmlformat.a
+lib/openbabel/%%VERSION%%/xmlformat.la
+lib/openbabel/%%VERSION%%/xmlformat.so
+lib/openbabel/%%VERSION%%/xtcformat.a
+lib/openbabel/%%VERSION%%/xtcformat.la
+lib/openbabel/%%VERSION%%/xtcformat.so
+lib/openbabel/%%VERSION%%/xyzformat.a
+lib/openbabel/%%VERSION%%/xyzformat.la
+lib/openbabel/%%VERSION%%/xyzformat.so
+lib/openbabel/%%VERSION%%/yasaraformat.a
+lib/openbabel/%%VERSION%%/yasaraformat.la
+lib/openbabel/%%VERSION%%/yasaraformat.so
+lib/openbabel/%%VERSION%%/zindoformat.a
+lib/openbabel/%%VERSION%%/zindoformat.la
+lib/openbabel/%%VERSION%%/zindoformat.so
 libdata/pkgconfig/openbabel-2.0.pc
 %%DATADIR%%/%%VERSION%%/SMARTS_InteLigand.txt
+%%DATADIR%%/%%VERSION%%/UFF.prm
 %%DATADIR%%/%%VERSION%%/aromatic.txt
 %%DATADIR%%/%%VERSION%%/atomtyp.txt
 %%DATADIR%%/%%VERSION%%/bondtyp.txt
 %%DATADIR%%/%%VERSION%%/element.txt
+%%DATADIR%%/%%VERSION%%/fragments.txt
 %%DATADIR%%/%%VERSION%%/ghemical.prm
 %%DATADIR%%/%%VERSION%%/isotope-small.txt
 %%DATADIR%%/%%VERSION%%/isotope.txt
 %%DATADIR%%/%%VERSION%%/logp.txt
+%%DATADIR%%/%%VERSION%%/mmff94.ff
+%%DATADIR%%/%%VERSION%%/mmff94s.ff
+%%DATADIR%%/%%VERSION%%/mmffang.par
+%%DATADIR%%/%%VERSION%%/mmffbndk.par
+%%DATADIR%%/%%VERSION%%/mmffbond.par
+%%DATADIR%%/%%VERSION%%/mmffchg.par
+%%DATADIR%%/%%VERSION%%/mmffdef.par
+%%DATADIR%%/%%VERSION%%/mmffdfsb.par
+%%DATADIR%%/%%VERSION%%/mmffoop.par
+%%DATADIR%%/%%VERSION%%/mmffpbci.par
+%%DATADIR%%/%%VERSION%%/mmffprop.par
+%%DATADIR%%/%%VERSION%%/mmffs_oop.par
+%%DATADIR%%/%%VERSION%%/mmffs_tor.par
+%%DATADIR%%/%%VERSION%%/mmffstbn.par
+%%DATADIR%%/%%VERSION%%/mmfftor.par
+%%DATADIR%%/%%VERSION%%/mmffvdw.par
 %%DATADIR%%/%%VERSION%%/mr.txt
 %%DATADIR%%/%%VERSION%%/patterns.txt
 %%DATADIR%%/%%VERSION%%/phmodel.txt
+%%DATADIR%%/%%VERSION%%/plugindefines.txt
 %%DATADIR%%/%%VERSION%%/psa.txt
 %%DATADIR%%/%%VERSION%%/resdata.txt
+%%DATADIR%%/%%VERSION%%/ringtyp.txt
+%%DATADIR%%/%%VERSION%%/space-groups.txt
 %%DATADIR%%/%%VERSION%%/torlib.txt
 %%DATADIR%%/%%VERSION%%/types.txt
 @dirrm %%DATADIR%%/%%VERSION%%
 @dirrm %%DATADIR%%
+@dirrm lib/openbabel/%%VERSION%%
 @dirrm lib/openbabel
 @dirrm include/openbabel-2.0/openbabel/math
 @dirrm include/openbabel-2.0/openbabel