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(-)science/openbabel/Makefile (-3 / +5 lines)
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#
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#
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PORTNAME=	openbabel
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PORTNAME=	openbabel
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PORTVERSION=	2.1.1
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PORTVERSION=	2.2.0
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CATEGORIES=	science
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CATEGORIES=	science
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MASTER_SITES=	SF
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MASTER_SITES=	SF
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MAINTAINER=	ports@FreeBSD.org
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MAINTAINER=	makc@issp.ac.ru
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COMMENT=	Chemistry file translation program
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COMMENT=	Chemistry file translation program
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USE_GNOME=	gnomehack gnometarget libxml2
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USE_GNOME=	gnomehack gnometarget libxml2
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USE_AUTOTOOLS=	libtool:15
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USE_AUTOTOOLS=	libtool:15
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USE_LDCONFIG=	yes
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USE_LDCONFIG=	yes
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MAN1=		obchiral.1 obfit.1 obgrep.1 obprop.1 obrotate.1 openbabel.1
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MAN1=		obchiral.1 obconformer.1 obenergy.1 obfit.1 obgen.1 obgrep.1 \
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		obminimize.1 obprobe.1 obprop.1 obrotamer.1 obrotate.1 \
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		openbabel.1 roundtrip.1
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PLIST_SUB=	VERSION="${PORTVERSION}"
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PLIST_SUB=	VERSION="${PORTVERSION}"
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(-)science/openbabel/distinfo (-3 / +3 lines)
Lines 1-3 Link Here
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MD5 (openbabel-2.1.1.tar.gz) = a2a002c6913d6fb94fdc7dede2166194
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MD5 (openbabel-2.2.0.tar.gz) = 643a18c7ba09254d36e93afd6277346f
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SHA256 (openbabel-2.1.1.tar.gz) = 2e36ac296d60ca2b296743e766b8180d11c18eaa46c09808abeb28934e64fbe5
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SHA256 (openbabel-2.2.0.tar.gz) = a898b79336c7372c901bcc7e5f83db7b8e79f8e864be6a262f515b3e088bc607
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SIZE (openbabel-2.1.1.tar.gz) = 6149509
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SIZE (openbabel-2.2.0.tar.gz) = 6127264
(-)science/openbabel/pkg-plist (-209 / +285 lines)
Lines 1-35 Link Here
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bin/obchiral
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bin/obchiral
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bin/obconformer
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bin/obenergy
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bin/obenergy
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bin/obfit
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bin/obfit
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bin/obgen
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bin/obgrep
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bin/obgrep
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bin/obminimize
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bin/obminimize
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bin/obprobe
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bin/obprop
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bin/obprop
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bin/obrotamer
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bin/obrotamer
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bin/obrotate
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bin/obrotate
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bin/openbabel
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bin/openbabel
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bin/roundtrip
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bin/roundtrip
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include/inchi/inchi_api.h
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include/inchi/inchi_api.h
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include/openbabel-2.0/openbabel/alias.h
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include/openbabel-2.0/openbabel/atom.h
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include/openbabel-2.0/openbabel/atom.h
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include/openbabel-2.0/openbabel/atomclass.h
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include/openbabel-2.0/openbabel/babelconfig.h
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include/openbabel-2.0/openbabel/babelconfig.h
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include/openbabel-2.0/openbabel/base.h
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include/openbabel-2.0/openbabel/base.h
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include/openbabel-2.0/openbabel/bitvec.h
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include/openbabel-2.0/openbabel/bitvec.h
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include/openbabel-2.0/openbabel/bond.h
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include/openbabel-2.0/openbabel/bond.h
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include/openbabel-2.0/openbabel/bondtyper.h
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include/openbabel-2.0/openbabel/bondtyper.h
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include/openbabel-2.0/openbabel/builder.h
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include/openbabel-2.0/openbabel/canon.h
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include/openbabel-2.0/openbabel/canon.h
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include/openbabel-2.0/openbabel/chains.h
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include/openbabel-2.0/openbabel/chains.h
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include/openbabel-2.0/openbabel/chemdrawcdx.h
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include/openbabel-2.0/openbabel/chemdrawcdx.h
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include/openbabel-2.0/openbabel/chiral.h
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include/openbabel-2.0/openbabel/chiral.h
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include/openbabel-2.0/openbabel/data.h
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include/openbabel-2.0/openbabel/data.h
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include/openbabel-2.0/openbabel/descriptor.h
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include/openbabel-2.0/openbabel/dlhandler.h
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include/openbabel-2.0/openbabel/dlhandler.h
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include/openbabel-2.0/openbabel/fingerprint.h
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include/openbabel-2.0/openbabel/fingerprint.h
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include/openbabel-2.0/openbabel/forcefield.h
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include/openbabel-2.0/openbabel/forcefield.h
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include/openbabel-2.0/openbabel/format.h
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include/openbabel-2.0/openbabel/generic.h
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include/openbabel-2.0/openbabel/generic.h
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include/openbabel-2.0/openbabel/grid.h
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include/openbabel-2.0/openbabel/grid.h
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include/openbabel-2.0/openbabel/griddata.h
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include/openbabel-2.0/openbabel/groupcontrib.h
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include/openbabel-2.0/openbabel/groupcontrib.h
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include/openbabel-2.0/openbabel/internalcoord.h
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include/openbabel-2.0/openbabel/internalcoord.h
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include/openbabel-2.0/openbabel/kinetics.h
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include/openbabel-2.0/openbabel/kinetics.h
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include/openbabel-2.0/openbabel/lineend.h
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include/openbabel-2.0/openbabel/lineend.h
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include/openbabel-2.0/openbabel/locale.h
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include/openbabel-2.0/openbabel/math/matrix3x3.h
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include/openbabel-2.0/openbabel/math/matrix3x3.h
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include/openbabel-2.0/openbabel/math/spacegroup.h
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include/openbabel-2.0/openbabel/math/transform3d.h
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include/openbabel-2.0/openbabel/math/vector3.h
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include/openbabel-2.0/openbabel/math/vector3.h
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include/openbabel-2.0/openbabel/matrix.h
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include/openbabel-2.0/openbabel/matrix.h
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include/openbabel-2.0/openbabel/mol.h
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include/openbabel-2.0/openbabel/mol.h
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include/openbabel-2.0/openbabel/obiter.h
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include/openbabel-2.0/openbabel/obiter.h
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include/openbabel-2.0/openbabel/obmolecformat.h
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include/openbabel-2.0/openbabel/obmolecformat.h
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include/openbabel-2.0/openbabel/obutil.h
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include/openbabel-2.0/openbabel/obutil.h
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include/openbabel-2.0/openbabel/op.h
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include/openbabel-2.0/openbabel/optransform.h
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include/openbabel-2.0/openbabel/parsmart.h
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include/openbabel-2.0/openbabel/parsmart.h
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include/openbabel-2.0/openbabel/patty.h
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include/openbabel-2.0/openbabel/patty.h
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include/openbabel-2.0/openbabel/phmodel.h
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include/openbabel-2.0/openbabel/phmodel.h
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include/openbabel-2.0/openbabel/pluginiter.h
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include/openbabel-2.0/openbabel/plugin.h
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include/openbabel-2.0/openbabel/pointgroup.h
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include/openbabel-2.0/openbabel/rand.h
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include/openbabel-2.0/openbabel/rand.h
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include/openbabel-2.0/openbabel/reaction.h
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include/openbabel-2.0/openbabel/reaction.h
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include/openbabel-2.0/openbabel/residue.h
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include/openbabel-2.0/openbabel/residue.h
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include/openbabel-2.0/openbabel/ring.h
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include/openbabel-2.0/openbabel/ring.h
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include/openbabel-2.0/openbabel/rotamer.h
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include/openbabel-2.0/openbabel/rotamer.h
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include/openbabel-2.0/openbabel/rotor.h
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include/openbabel-2.0/openbabel/rotor.h
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include/openbabel-2.0/openbabel/tokenst.h
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include/openbabel-2.0/openbabel/typer.h
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include/openbabel-2.0/openbabel/typer.h
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include/openbabel-2.0/openbabel/xml.h
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include/openbabel-2.0/openbabel/xml.h
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lib/libinchi.a
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lib/libinchi.la
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lib/libinchi.so
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lib/libinchi.so.0
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lib/libopenbabel.a
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lib/openbabel/%%VERSION%%/mol2format.la
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lib/openbabel/pcmodelformat.so
220
lib/openbabel/%%VERSION%%/mol2format.so
209
lib/openbabel/pdbformat.a
221
lib/openbabel/%%VERSION%%/moldenformat.a
210
lib/openbabel/pdbformat.la
222
lib/openbabel/%%VERSION%%/moldenformat.la
211
lib/openbabel/pdbformat.so
223
lib/openbabel/%%VERSION%%/moldenformat.so
212
lib/openbabel/povrayformat.a
224
lib/openbabel/%%VERSION%%/molreportformat.a
213
lib/openbabel/povrayformat.la
225
lib/openbabel/%%VERSION%%/molreportformat.la
214
lib/openbabel/povrayformat.so
226
lib/openbabel/%%VERSION%%/molreportformat.so
215
lib/openbabel/pubchem.a
227
lib/openbabel/%%VERSION%%/mopacformat.a
216
lib/openbabel/pubchem.la
228
lib/openbabel/%%VERSION%%/mopacformat.la
217
lib/openbabel/pubchem.so
229
lib/openbabel/%%VERSION%%/mopacformat.so
218
lib/openbabel/qchemformat.a
230
lib/openbabel/%%VERSION%%/mpdformat.a
219
lib/openbabel/qchemformat.la
231
lib/openbabel/%%VERSION%%/mpdformat.la
220
lib/openbabel/qchemformat.so
232
lib/openbabel/%%VERSION%%/mpdformat.so
221
lib/openbabel/reportformat.a
233
lib/openbabel/%%VERSION%%/mpqcformat.a
222
lib/openbabel/reportformat.la
234
lib/openbabel/%%VERSION%%/mpqcformat.la
223
lib/openbabel/reportformat.so
235
lib/openbabel/%%VERSION%%/mpqcformat.so
224
lib/openbabel/rxnformat.a
236
lib/openbabel/%%VERSION%%/msiformat.a
225
lib/openbabel/rxnformat.la
237
lib/openbabel/%%VERSION%%/msiformat.la
226
lib/openbabel/rxnformat.so
238
lib/openbabel/%%VERSION%%/msiformat.so
227
lib/openbabel/shelxformat.a
239
lib/openbabel/%%VERSION%%/msmsformat.a
228
lib/openbabel/shelxformat.la
240
lib/openbabel/%%VERSION%%/msmsformat.la
229
lib/openbabel/shelxformat.so
241
lib/openbabel/%%VERSION%%/msmsformat.so
230
lib/openbabel/smilesformat.a
242
lib/openbabel/%%VERSION%%/nwchemformat.a
231
lib/openbabel/smilesformat.la
243
lib/openbabel/%%VERSION%%/nwchemformat.la
232
lib/openbabel/smilesformat.so
244
lib/openbabel/%%VERSION%%/nwchemformat.so
233
lib/openbabel/thermoformat.a
245
lib/openbabel/%%VERSION%%/opendxformat.a
234
lib/openbabel/thermoformat.la
246
lib/openbabel/%%VERSION%%/opendxformat.la
235
lib/openbabel/thermoformat.so
247
lib/openbabel/%%VERSION%%/opendxformat.so
236
lib/openbabel/tinkerformat.a
248
lib/openbabel/%%VERSION%%/pcmodelformat.a
237
lib/openbabel/tinkerformat.la
249
lib/openbabel/%%VERSION%%/pcmodelformat.la
238
lib/openbabel/tinkerformat.so
250
lib/openbabel/%%VERSION%%/pcmodelformat.so
239
lib/openbabel/titleformat.a
251
lib/openbabel/%%VERSION%%/pdbformat.a
240
lib/openbabel/titleformat.la
252
lib/openbabel/%%VERSION%%/pdbformat.la
241
lib/openbabel/titleformat.so
253
lib/openbabel/%%VERSION%%/pdbformat.so
242
lib/openbabel/turbomoleformat.a
254
lib/openbabel/%%VERSION%%/pngformat.a
243
lib/openbabel/turbomoleformat.la
255
lib/openbabel/%%VERSION%%/pngformat.la
244
lib/openbabel/turbomoleformat.so
256
lib/openbabel/%%VERSION%%/pngformat.so
245
lib/openbabel/unichemformat.a
257
lib/openbabel/%%VERSION%%/povrayformat.a
246
lib/openbabel/unichemformat.la
258
lib/openbabel/%%VERSION%%/povrayformat.la
247
lib/openbabel/unichemformat.so
259
lib/openbabel/%%VERSION%%/povrayformat.so
248
lib/openbabel/viewmolformat.a
260
lib/openbabel/%%VERSION%%/pqrformat.a
249
lib/openbabel/viewmolformat.la
261
lib/openbabel/%%VERSION%%/pqrformat.la
250
lib/openbabel/viewmolformat.so
262
lib/openbabel/%%VERSION%%/pqrformat.so
251
lib/openbabel/xedformat.a
263
lib/openbabel/%%VERSION%%/pubchem.a
252
lib/openbabel/xedformat.la
264
lib/openbabel/%%VERSION%%/pubchem.la
253
lib/openbabel/xedformat.so
265
lib/openbabel/%%VERSION%%/pubchem.so
254
lib/openbabel/xmlformat.a
266
lib/openbabel/%%VERSION%%/qchemformat.a
255
lib/openbabel/xmlformat.la
267
lib/openbabel/%%VERSION%%/qchemformat.la
256
lib/openbabel/xmlformat.so
268
lib/openbabel/%%VERSION%%/qchemformat.so
257
lib/openbabel/xyzformat.a
269
lib/openbabel/%%VERSION%%/reportformat.a
258
lib/openbabel/xyzformat.la
270
lib/openbabel/%%VERSION%%/reportformat.la
259
lib/openbabel/xyzformat.so
271
lib/openbabel/%%VERSION%%/reportformat.so
260
lib/openbabel/yasaraformat.a
272
lib/openbabel/%%VERSION%%/rsmiformat.a
261
lib/openbabel/yasaraformat.la
273
lib/openbabel/%%VERSION%%/rsmiformat.la
262
lib/openbabel/yasaraformat.so
274
lib/openbabel/%%VERSION%%/rsmiformat.so
263
lib/openbabel/zindoformat.a
275
lib/openbabel/%%VERSION%%/rxnformat.a
264
lib/openbabel/zindoformat.la
276
lib/openbabel/%%VERSION%%/rxnformat.la
265
lib/openbabel/zindoformat.so
277
lib/openbabel/%%VERSION%%/rxnformat.so
278
lib/openbabel/%%VERSION%%/shelxformat.a
279
lib/openbabel/%%VERSION%%/shelxformat.la
280
lib/openbabel/%%VERSION%%/shelxformat.so
281
lib/openbabel/%%VERSION%%/smilesformat.a
282
lib/openbabel/%%VERSION%%/smilesformat.la
283
lib/openbabel/%%VERSION%%/smilesformat.so
284
lib/openbabel/%%VERSION%%/thermoformat.a
285
lib/openbabel/%%VERSION%%/thermoformat.la
286
lib/openbabel/%%VERSION%%/thermoformat.so
287
lib/openbabel/%%VERSION%%/tinkerformat.a
288
lib/openbabel/%%VERSION%%/tinkerformat.la
289
lib/openbabel/%%VERSION%%/tinkerformat.so
290
lib/openbabel/%%VERSION%%/titleformat.a
291
lib/openbabel/%%VERSION%%/titleformat.la
292
lib/openbabel/%%VERSION%%/titleformat.so
293
lib/openbabel/%%VERSION%%/turbomoleformat.a
294
lib/openbabel/%%VERSION%%/turbomoleformat.la
295
lib/openbabel/%%VERSION%%/turbomoleformat.so
296
lib/openbabel/%%VERSION%%/unichemformat.a
297
lib/openbabel/%%VERSION%%/unichemformat.la
298
lib/openbabel/%%VERSION%%/unichemformat.so
299
lib/openbabel/%%VERSION%%/viewmolformat.a
300
lib/openbabel/%%VERSION%%/viewmolformat.la
301
lib/openbabel/%%VERSION%%/viewmolformat.so
302
lib/openbabel/%%VERSION%%/xedformat.a
303
lib/openbabel/%%VERSION%%/xedformat.la
304
lib/openbabel/%%VERSION%%/xedformat.so
305
lib/openbabel/%%VERSION%%/xmlformat.a
306
lib/openbabel/%%VERSION%%/xmlformat.la
307
lib/openbabel/%%VERSION%%/xmlformat.so
308
lib/openbabel/%%VERSION%%/xtcformat.a
309
lib/openbabel/%%VERSION%%/xtcformat.la
310
lib/openbabel/%%VERSION%%/xtcformat.so
311
lib/openbabel/%%VERSION%%/xyzformat.a
312
lib/openbabel/%%VERSION%%/xyzformat.la
313
lib/openbabel/%%VERSION%%/xyzformat.so
314
lib/openbabel/%%VERSION%%/yasaraformat.a
315
lib/openbabel/%%VERSION%%/yasaraformat.la
316
lib/openbabel/%%VERSION%%/yasaraformat.so
317
lib/openbabel/%%VERSION%%/zindoformat.a
318
lib/openbabel/%%VERSION%%/zindoformat.la
319
lib/openbabel/%%VERSION%%/zindoformat.so
266
libdata/pkgconfig/openbabel-2.0.pc
320
libdata/pkgconfig/openbabel-2.0.pc
267
%%DATADIR%%/%%VERSION%%/SMARTS_InteLigand.txt
321
%%DATADIR%%/%%VERSION%%/SMARTS_InteLigand.txt
322
%%DATADIR%%/%%VERSION%%/UFF.prm
268
%%DATADIR%%/%%VERSION%%/aromatic.txt
323
%%DATADIR%%/%%VERSION%%/aromatic.txt
269
%%DATADIR%%/%%VERSION%%/atomtyp.txt
324
%%DATADIR%%/%%VERSION%%/atomtyp.txt
270
%%DATADIR%%/%%VERSION%%/bondtyp.txt
325
%%DATADIR%%/%%VERSION%%/bondtyp.txt
271
%%DATADIR%%/%%VERSION%%/element.txt
326
%%DATADIR%%/%%VERSION%%/element.txt
327
%%DATADIR%%/%%VERSION%%/fragments.txt
272
%%DATADIR%%/%%VERSION%%/ghemical.prm
328
%%DATADIR%%/%%VERSION%%/ghemical.prm
273
%%DATADIR%%/%%VERSION%%/isotope-small.txt
329
%%DATADIR%%/%%VERSION%%/isotope-small.txt
274
%%DATADIR%%/%%VERSION%%/isotope.txt
330
%%DATADIR%%/%%VERSION%%/isotope.txt
275
%%DATADIR%%/%%VERSION%%/logp.txt
331
%%DATADIR%%/%%VERSION%%/logp.txt
332
%%DATADIR%%/%%VERSION%%/mmff94.ff
333
%%DATADIR%%/%%VERSION%%/mmff94s.ff
334
%%DATADIR%%/%%VERSION%%/mmffang.par
335
%%DATADIR%%/%%VERSION%%/mmffbndk.par
336
%%DATADIR%%/%%VERSION%%/mmffbond.par
337
%%DATADIR%%/%%VERSION%%/mmffchg.par
338
%%DATADIR%%/%%VERSION%%/mmffdef.par
339
%%DATADIR%%/%%VERSION%%/mmffdfsb.par
340
%%DATADIR%%/%%VERSION%%/mmffoop.par
341
%%DATADIR%%/%%VERSION%%/mmffpbci.par
342
%%DATADIR%%/%%VERSION%%/mmffprop.par
343
%%DATADIR%%/%%VERSION%%/mmffs_oop.par
344
%%DATADIR%%/%%VERSION%%/mmffs_tor.par
345
%%DATADIR%%/%%VERSION%%/mmffstbn.par
346
%%DATADIR%%/%%VERSION%%/mmfftor.par
347
%%DATADIR%%/%%VERSION%%/mmffvdw.par
276
%%DATADIR%%/%%VERSION%%/mr.txt
348
%%DATADIR%%/%%VERSION%%/mr.txt
277
%%DATADIR%%/%%VERSION%%/patterns.txt
349
%%DATADIR%%/%%VERSION%%/patterns.txt
278
%%DATADIR%%/%%VERSION%%/phmodel.txt
350
%%DATADIR%%/%%VERSION%%/phmodel.txt
351
%%DATADIR%%/%%VERSION%%/plugindefines.txt
279
%%DATADIR%%/%%VERSION%%/psa.txt
352
%%DATADIR%%/%%VERSION%%/psa.txt
280
%%DATADIR%%/%%VERSION%%/resdata.txt
353
%%DATADIR%%/%%VERSION%%/resdata.txt
354
%%DATADIR%%/%%VERSION%%/ringtyp.txt
355
%%DATADIR%%/%%VERSION%%/space-groups.txt
281
%%DATADIR%%/%%VERSION%%/torlib.txt
356
%%DATADIR%%/%%VERSION%%/torlib.txt
282
%%DATADIR%%/%%VERSION%%/types.txt
357
%%DATADIR%%/%%VERSION%%/types.txt
283
@dirrm %%DATADIR%%/%%VERSION%%
358
@dirrm %%DATADIR%%/%%VERSION%%
284
@dirrm %%DATADIR%%
359
@dirrm %%DATADIR%%
360
@dirrm lib/openbabel/%%VERSION%%
285
@dirrm lib/openbabel
361
@dirrm lib/openbabel
286
@dirrm include/openbabel-2.0/openbabel/math
362
@dirrm include/openbabel-2.0/openbabel/math
287
@dirrm include/openbabel-2.0/openbabel
363
@dirrm include/openbabel-2.0/openbabel
(-)biology/xdrawchem/Makefile (-1 / +1 lines)
Lines 7-13 Link Here
7
7
8
PORTNAME=	xdrawchem
8
PORTNAME=	xdrawchem
9
PORTVERSION=	1.9.9
9
PORTVERSION=	1.9.9
10
PORTREVISION=	5
10
PORTREVISION=	6
11
CATEGORIES=	biology
11
CATEGORIES=	biology
12
MASTER_SITES=	SF
12
MASTER_SITES=	SF
13
13
(-)science/gchemutils/Makefile (-1 / +1 lines)
Lines 7-13 Link Here
7
7
8
PORTNAME=	gchemutils
8
PORTNAME=	gchemutils
9
PORTVERSION=	0.8.6
9
PORTVERSION=	0.8.6
10
PORTREVISION=	1
10
PORTREVISION=	2
11
CATEGORIES=	science
11
CATEGORIES=	science
12
MASTER_SITES=	${MASTER_SITE_SAVANNAH}
12
MASTER_SITES=	${MASTER_SITE_SAVANNAH}
13
MASTER_SITE_SUBDIR=	${PORTNAME}/0.8
13
MASTER_SITE_SUBDIR=	${PORTNAME}/0.8
(-)science/ghemical/Makefile (-1 / +1 lines)
Lines 6-12 Link Here
6
6
7
PORTNAME=	ghemical
7
PORTNAME=	ghemical
8
PORTVERSION=	2.10
8
PORTVERSION=	2.10
9
PORTREVISION=	3
9
PORTREVISION=	4
10
CATEGORIES=	science
10
CATEGORIES=	science
11
MASTER_SITES=	http://www.uku.fi/~thassine/projects/download/ \
11
MASTER_SITES=	http://www.uku.fi/~thassine/projects/download/ \
12
		http://bioinformatics.org/ghemical/download/
12
		http://bioinformatics.org/ghemical/download/
(-)science/libghemical/Makefile (-1 / +1 lines)
Lines 6-12 Link Here
6
6
7
PORTNAME=	libghemical
7
PORTNAME=	libghemical
8
PORTVERSION=	2.10
8
PORTVERSION=	2.10
9
PORTREVISION=	3
9
PORTREVISION=	4
10
CATEGORIES=	science
10
CATEGORIES=	science
11
MASTER_SITES=	http://www.uku.fi/~thassine/projects/download/ \
11
MASTER_SITES=	http://www.uku.fi/~thassine/projects/download/ \
12
		http://bioinformatics.org/ghemical/download/
12
		http://bioinformatics.org/ghemical/download/
(-)science/v_sim/Makefile (-1 / +1 lines)
Lines 6-12 Link Here
6
6
7
PORTNAME=	v_sim
7
PORTNAME=	v_sim
8
PORTVERSION=	3.4.0
8
PORTVERSION=	3.4.0
9
PORTREVISION=	1
9
PORTREVISION=	2
10
CATEGORIES=	science
10
CATEGORIES=	science
11
MASTER_SITES=	http://www-drfmc.cea.fr/sp2m/L_Sim/V_Sim/download/
11
MASTER_SITES=	http://www-drfmc.cea.fr/sp2m/L_Sim/V_Sim/download/

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