The FreeBSD Ports Archive
FreeBSD science  : openbabel
Chemistry file translation program
Open Babel is a project designed to pick up where Babel left off, as a
cross-platform program and library designed to interconvert between many
file formats used in molecular modeling and computational chemistry.
Features currently include:
* A huge variety of common chemical file formats
* Recognition of file type based on filename extension
* SMARTS matcher
* Flexible atom typer
* Gasteiger partial charge calculation
* Hydrogen addition and deletion
* Automatic feature perception (rings, hybridization, aromaticity)
* Multiple conformer storage within molecules
* Command line interface development class
* Bitvector class
* Open-source/Free Software under the GNU General Public License
* Cross platform (Windows, Linux, Mac OS X, SGI, Solaris, Dreamcast...)
http://openbabel.sourceforge.net/
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openbabel history
v. 1.17
date: 2007/08/20 09:05:30; author: miwi; state: Exp; lines: +3 -5
- Update to 2.1.1
PR: 115397
Submitted by: KATO Tsuguru
v. 1.16
date: 2007/07/23 09:36:26; author: rafan; state: Exp; lines: +0 -1
- Set --mandir and --infodir in CONFIGURE_ARGS if the configure script
supports them. This is determined by running ``configure --help'' in
do-configure target and set the shell variable _LATE_CONFIGURE_ARGS
which is then passed to CONFIGURE_ARGS.
- Remove --mandir and --infodir in ports' Makefile where applicable
Few ports use REINPLACE_CMD to achieve the same effect, remove them too.
- Correct some manual pages location from PREFIX/man to MANPREFIX/man
- Define INFO_PATH where necessary
- Document that .info files are installed in a subdirectory relative to
PREFIX/INFO_PATH and slightly change add-plist-info to use INFO_PATH and
subdirectory detection.
PR: ports/111470
Approved by: portmgr
Discussed with: stas (Mk/*), gerald (info related stuffs)
Tested by: pointyhat exp run
v. 1.15
date: 2007/05/24 22:21:02; author: pav; state: Exp; lines: +3 -4
- Update to 2.1.0
v. 1.14
date: 2006/08/15 00:56:24; author: clsung; state: Exp; lines: +1 -1
- s,INSTALLS_SHLIB,USE_LDCONFIG,g
- these include misc/ multimedia/ net/ net-mgmt/ net-im/
net-p2p/ palm/ print/ science/ maintained by ports@
PR: ports/101916
Submitted by: Gea-Suan Lin
v. 1.13
date: 2006/08/01 19:05:03; author: shaun; state: Exp; lines: +3 -3
- Upgrade to 2.0.2 [1]
- portlint(1) tweak
PR: ports/101196
Submitted by: KATO Tsuguru
v. 1.12
date: 2006/04/20 05:37:26; author: sem; state: Exp; lines: +3 -2
- Update to version 2.0.1
PR: ports/96010
Submitted by: Ports Fury
v. 1.11
date: 2006/02/23 10:38:51; author: ade; state: Exp; lines: +2 -1
Conversion to a single libtool environment.
Approved by: portmgr (kris)
v. 1.10
date: 2006/01/19 23:56:25; author: kris; state: Exp; lines: +7 -1
BROKEN on ia64: gcc internal error during build
v. 1.9
date: 2005/12/18 10:37:25; author: lawrance; state: Exp; lines: +18 -5
Update to 2.0.0.
PR: ports/90558
Submitted by: Ports Fury
v. 1.8
date: 2005/11/15 06:50:53; author: ade; state: Exp; lines: +1 -1
Mass-conversion to the USE_AUTOTOOLS New World Order. The code present
in bsd.autotools.mk essentially makes this a no-op given that all the
old variables set a USE_AUTOTOOLS_COMPAT variable, which is parsed in
exactly the same way as USE_AUTOTOOLS itself.
Moreover, USE_AUTOTOOLS has already been extensively tested by the GNOME
team -- all GNOME 2.12.x ports use it.
Preliminary documentation can be found at:
http://people.FreeBSD.org/~ade/autotools.txt
which is in the process of being SGMLized before introduction into the
Porters Handbook.
Light blue touch-paper. Run.
v. 1.7
date: 2005/04/13 12:21:55; author: vs; state: Exp; lines: +1 -0
USE_LIBTOOL instead of local patch
v. 1.6
date: 2004/03/04 13:03:10; author: pav; state: Exp; lines: +4 -8
- Update to 1.100.2
PR: ports/63756
Submitted by: Ports Fury
v. 1.5
date: 2003/07/27 04:59:48; author: marcus; state: Exp; lines: +1 -1
Add a dependency on gnometarget to quiet a configure warning.
v. 1.4
date: 2003/06/29 19:33:59; author: marcus; state: Exp; lines: +9 -2
* Update to 1.100.1
* Remove patches in favor of --program-prefix=open
* Install the .pc file in the correct location
PR: 53845
Submitted by: Pav Lucistnik
v. 1.3
date: 2003/04/05 08:10:44; author: edwin; state: Exp; lines: +1 -1
science/openbabel and biology/babel binary names conflict
renamed the binaries and manpages of science/openbabel to
openbabel instead of babel.
PR: ports/47109
Submitted by: Glenn Johnson
v. 1.2
date: 2003/02/20 18:57:37; author: knu; state: Exp; lines: +1 -0
De-pkg-comment.
v. 1.1
date: 2003/01/05 17:04:59; author: ijliao; state: Exp;
add openbabel 1.100.0
Chemistry file translation program
=============================================================================
v. 1.17
date: 2007/08/20 09:05:30; author: miwi; state: Exp; lines: +3 -5
- Update to 2.1.1
PR: 115397
Submitted by: KATO Tsuguru
v. 1.16
date: 2007/07/23 09:36:26; author: rafan; state: Exp; lines: +0 -1
- Set --mandir and --infodir in CONFIGURE_ARGS if the configure script
supports them. This is determined by running ``configure --help'' in
do-configure target and set the shell variable _LATE_CONFIGURE_ARGS
which is then passed to CONFIGURE_ARGS.
- Remove --mandir and --infodir in ports' Makefile where applicable
Few ports use REINPLACE_CMD to achieve the same effect, remove them too.
- Correct some manual pages location from PREFIX/man to MANPREFIX/man
- Define INFO_PATH where necessary
- Document that .info files are installed in a subdirectory relative to
PREFIX/INFO_PATH and slightly change add-plist-info to use INFO_PATH and
subdirectory detection.
PR: ports/111470
Approved by: portmgr
Discussed with: stas (Mk/*), gerald (info related stuffs)
Tested by: pointyhat exp run
v. 1.15
date: 2007/05/24 22:21:02; author: pav; state: Exp; lines: +3 -4
- Update to 2.1.0
v. 1.14
date: 2006/08/15 00:56:24; author: clsung; state: Exp; lines: +1 -1
- s,INSTALLS_SHLIB,USE_LDCONFIG,g
- these include misc/ multimedia/ net/ net-mgmt/ net-im/
net-p2p/ palm/ print/ science/ maintained by ports@
PR: ports/101916
Submitted by: Gea-Suan Lin
v. 1.13
date: 2006/08/01 19:05:03; author: shaun; state: Exp; lines: +3 -3
- Upgrade to 2.0.2 [1]
- portlint(1) tweak
PR: ports/101196
Submitted by: KATO Tsuguru
v. 1.12
date: 2006/04/20 05:37:26; author: sem; state: Exp; lines: +3 -2
- Update to version 2.0.1
PR: ports/96010
Submitted by: Ports Fury
v. 1.11
date: 2006/02/23 10:38:51; author: ade; state: Exp; lines: +2 -1
Conversion to a single libtool environment.
Approved by: portmgr (kris)
v. 1.10
date: 2006/01/19 23:56:25; author: kris; state: Exp; lines: +7 -1
BROKEN on ia64: gcc internal error during build
v. 1.9
date: 2005/12/18 10:37:25; author: lawrance; state: Exp; lines: +18 -5
Update to 2.0.0.
PR: ports/90558
Submitted by: Ports Fury
v. 1.8
date: 2005/11/15 06:50:53; author: ade; state: Exp; lines: +1 -1
Mass-conversion to the USE_AUTOTOOLS New World Order. The code present
in bsd.autotools.mk essentially makes this a no-op given that all the
old variables set a USE_AUTOTOOLS_COMPAT variable, which is parsed in
exactly the same way as USE_AUTOTOOLS itself.
Moreover, USE_AUTOTOOLS has already been extensively tested by the GNOME
team -- all GNOME 2.12.x ports use it.
Preliminary documentation can be found at:
http://people.FreeBSD.org/~ade/autotools.txt
which is in the process of being SGMLized before introduction into the
Porters Handbook.
Light blue touch-paper. Run.
v. 1.7
date: 2005/04/13 12:21:55; author: vs; state: Exp; lines: +1 -0
USE_LIBTOOL instead of local patch
v. 1.6
date: 2004/03/04 13:03:10; author: pav; state: Exp; lines: +4 -8
- Update to 1.100.2
PR: ports/63756
Submitted by: Ports Fury
v. 1.5
date: 2003/07/27 04:59:48; author: marcus; state: Exp; lines: +1 -1
Add a dependency on gnometarget to quiet a configure warning.
v. 1.4
date: 2003/06/29 19:33:59; author: marcus; state: Exp; lines: +9 -2
* Update to 1.100.1
* Remove patches in favor of --program-prefix=open
* Install the .pc file in the correct location
PR: 53845
Submitted by: Pav Lucistnik
v. 1.3
date: 2003/04/05 08:10:44; author: edwin; state: Exp; lines: +1 -1
science/openbabel and biology/babel binary names conflict
renamed the binaries and manpages of science/openbabel to
openbabel instead of babel.
PR: ports/47109
Submitted by: Glenn Johnson
v. 1.2
date: 2003/02/20 18:57:37; author: knu; state: Exp; lines: +1 -0
De-pkg-comment.
v. 1.1
date: 2003/01/05 17:04:59; author: ijliao; state: Exp;
add openbabel 1.100.0
Chemistry file translation program
=============================================================================
v. 1.17
date: 2007/08/20 09:05:30; author: miwi; state: Exp; lines: +3 -5
- Update to 2.1.1
PR: 115397
Submitted by: KATO Tsuguru
v. 1.16
date: 2007/07/23 09:36:26; author: rafan; state: Exp; lines: +0 -1
- Set --mandir and --infodir in CONFIGURE_ARGS if the configure script
supports them. This is determined by running ``configure --help'' in
do-configure target and set the shell variable _LATE_CONFIGURE_ARGS
which is then passed to CONFIGURE_ARGS.
- Remove --mandir and --infodir in ports' Makefile where applicable
Few ports use REINPLACE_CMD to achieve the same effect, remove them too.
- Correct some manual pages location from PREFIX/man to MANPREFIX/man
- Define INFO_PATH where necessary
- Document that .info files are installed in a subdirectory relative to
PREFIX/INFO_PATH and slightly change add-plist-info to use INFO_PATH and
subdirectory detection.
PR: ports/111470
Approved by: portmgr
Discussed with: stas (Mk/*), gerald (info related stuffs)
Tested by: pointyhat exp run
v. 1.15
date: 2007/05/24 22:21:02; author: pav; state: Exp; lines: +3 -4
- Update to 2.1.0
v. 1.14
date: 2006/08/15 00:56:24; author: clsung; state: Exp; lines: +1 -1
- s,INSTALLS_SHLIB,USE_LDCONFIG,g
- these include misc/ multimedia/ net/ net-mgmt/ net-im/
net-p2p/ palm/ print/ science/ maintained by ports@
PR: ports/101916
Submitted by: Gea-Suan Lin
v. 1.13
date: 2006/08/01 19:05:03; author: shaun; state: Exp; lines: +3 -3
- Upgrade to 2.0.2 [1]
- portlint(1) tweak
PR: ports/101196
Submitted by: KATO Tsuguru
v. 1.12
date: 2006/04/20 05:37:26; author: sem; state: Exp; lines: +3 -2
- Update to version 2.0.1
PR: ports/96010
Submitted by: Ports Fury
v. 1.11
date: 2006/02/23 10:38:51; author: ade; state: Exp; lines: +2 -1
Conversion to a single libtool environment.
Approved by: portmgr (kris)
v. 1.10
date: 2006/01/19 23:56:25; author: kris; state: Exp; lines: +7 -1
BROKEN on ia64: gcc internal error during build
v. 1.9
date: 2005/12/18 10:37:25; author: lawrance; state: Exp; lines: +18 -5
Update to 2.0.0.
PR: ports/90558
Submitted by: Ports Fury
v. 1.8
date: 2005/11/15 06:50:53; author: ade; state: Exp; lines: +1 -1
Mass-conversion to the USE_AUTOTOOLS New World Order. The code present
in bsd.autotools.mk essentially makes this a no-op given that all the
old variables set a USE_AUTOTOOLS_COMPAT variable, which is parsed in
exactly the same way as USE_AUTOTOOLS itself.
Moreover, USE_AUTOTOOLS has already been extensively tested by the GNOME
team -- all GNOME 2.12.x ports use it.
Preliminary documentation can be found at:
http://people.FreeBSD.org/~ade/autotools.txt
which is in the process of being SGMLized before introduction into the
Porters Handbook.
Light blue touch-paper. Run.
v. 1.7
date: 2005/04/13 12:21:55; author: vs; state: Exp; lines: +1 -0
USE_LIBTOOL instead of local patch
v. 1.6
date: 2004/03/04 13:03:10; author: pav; state: Exp; lines: +4 -8
- Update to 1.100.2
PR: ports/63756
Submitted by: Ports Fury
v. 1.5
date: 2003/07/27 04:59:48; author: marcus; state: Exp; lines: +1 -1
Add a dependency on gnometarget to quiet a configure warning.
v. 1.4
date: 2003/06/29 19:33:59; author: marcus; state: Exp; lines: +9 -2
* Update to 1.100.1
* Remove patches in favor of --program-prefix=open
* Install the .pc file in the correct location
PR: 53845
Submitted by: Pav Lucistnik
v. 1.3
date: 2003/04/05 08:10:44; author: edwin; state: Exp; lines: +1 -1
science/openbabel and biology/babel binary names conflict
renamed the binaries and manpages of science/openbabel to
openbabel instead of babel.
PR: ports/47109
Submitted by: Glenn Johnson
v. 1.2
date: 2003/02/20 18:57:37; author: knu; state: Exp; lines: +1 -0
De-pkg-comment.
v. 1.1
date: 2003/01/05 17:04:59; author: ijliao; state: Exp;
add openbabel 1.100.0
Chemistry file translation program
=============================================================================
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