 ../
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zipstreamimpl.hpp
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3057
(17 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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zipstream.hpp
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3057
(17 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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xyzformat.hpp
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3060
(17 years ago)
by gezelter:
fixes for open babel
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xyzformat.cpp
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3057
(17 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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vector3.hpp
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3057
(17 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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vector3.cpp
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3057
(17 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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types.hpp
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2440
(18 years ago)
by tim:
adding openbabel
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typer.hpp
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2440
(18 years ago)
by tim:
adding openbabel
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typer.cpp
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3057
(17 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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transform.cpp
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2440
(18 years ago)
by tim:
adding openbabel
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torlib.hpp
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2440
(18 years ago)
by tim:
adding openbabel
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tokenst.cpp
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2450
(18 years ago)
by gezelter:
Unifying config.h stuff and making sure the OpenBabel codes can find
our default (and environment variable) Force Field directories.
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tinkerformat.hpp
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3060
(17 years ago)
by gezelter:
fixes for open babel
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tinkerformat.cpp
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3057
(17 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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strncasecmp.c
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2440
(18 years ago)
by tim:
adding openbabel
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snprintf.h
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2440
(18 years ago)
by tim:
adding openbabel
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snprintf.c
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2440
(18 years ago)
by tim:
adding openbabel
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smilesformat.hpp
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3060
(17 years ago)
by gezelter:
fixes for open babel
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smilesformat.cpp
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3057
(17 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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rotor.hpp
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2440
(18 years ago)
by tim:
adding openbabel
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rotor.cpp
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3057
(17 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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rotamer.hpp
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2440
(18 years ago)
by tim:
adding openbabel
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rotamer.cpp
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2440
(18 years ago)
by tim:
adding openbabel
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ring.hpp
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2440
(18 years ago)
by tim:
adding openbabel
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ring.cpp
|
2518
(18 years ago)
by tim:
changed __FUNCTION__ to __func__ to match C99 standard, and then added
an autoconf test to check for __func__ usability. Changed some default
compile flags for the Sun architecture
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residue.cpp
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2518
(18 years ago)
by tim:
changed __FUNCTION__ to __func__ to match C99 standard, and then added
an autoconf test to check for __func__ usability. Changed some default
compile flags for the Sun architecture
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resdata.hpp
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2440
(18 years ago)
by tim:
adding openbabel
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reaction.hpp
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2440
(18 years ago)
by tim:
adding openbabel
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rand.cpp
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2440
(18 years ago)
by tim:
adding openbabel
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povrayformat.hpp
|
3060
(17 years ago)
by gezelter:
fixes for open babel
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povrayformat.cpp
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3057
(17 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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phmodeldata.hpp
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2440
(18 years ago)
by tim:
adding openbabel
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phmodel.hpp
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2440
(18 years ago)
by tim:
adding openbabel
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phmodel.cpp
|
3057
(17 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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pdbformat.hpp
|
3060
(17 years ago)
by gezelter:
fixes for open babel
|
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pdbformat.cpp
|
3057
(17 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
|
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patty.hpp
|
2440
(18 years ago)
by tim:
adding openbabel
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patty.cpp
|
3057
(17 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
|
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parsmart.hpp
|
3057
(17 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
|
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parsmart.cpp
|
3057
(17 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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oopseformat.hpp
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2970
(18 years ago)
by gezelter:
starting change of file formats
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oopseformat.cpp
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3056
(17 years ago)
by gezelter:
Slight changes to oopseformat to allow importing of openbabel's
perceived atom types into OOPSE md files
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obutil.hpp
|
3057
(17 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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obutil.cpp
|
3057
(17 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
|
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obmolecformat.hpp
|
2518
(18 years ago)
by tim:
changed __FUNCTION__ to __func__ to match C99 standard, and then added
an autoconf test to check for __func__ usability. Changed some default
compile flags for the Sun architecture
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obiter.hpp
|
2440
(18 years ago)
by tim:
adding openbabel
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obiter.cpp
|
3057
(17 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
|
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oberror.hpp
|
2518
(18 years ago)
by tim:
changed __FUNCTION__ to __func__ to match C99 standard, and then added
an autoconf test to check for __func__ usability. Changed some default
compile flags for the Sun architecture
|
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oberror.cpp
|
3057
(17 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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obconversion.lo
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2440
(18 years ago)
by tim:
adding openbabel
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obconversion.hpp
|
3057
(17 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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obconversion.cpp
|
3057
(17 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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obbond.cpp
|
2518
(18 years ago)
by tim:
changed __FUNCTION__ to __func__ to match C99 standard, and then added
an autoconf test to check for __func__ usability. Changed some default
compile flags for the Sun architecture
|
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obatom.cpp
|
2518
(18 years ago)
by tim:
changed __FUNCTION__ to __func__ to match C99 standard, and then added
an autoconf test to check for __func__ usability. Changed some default
compile flags for the Sun architecture
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molchrg.hpp
|
2440
(18 years ago)
by tim:
adding openbabel
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molchrg.cpp
|
2518
(18 years ago)
by tim:
changed __FUNCTION__ to __func__ to match C99 standard, and then added
an autoconf test to check for __func__ usability. Changed some default
compile flags for the Sun architecture
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mol.hpp
|
3057
(17 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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mol.cpp
|
3057
(17 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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matrix3x3.hpp
|
3057
(17 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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matrix3x3.cpp
|
3057
(17 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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matrix.hpp
|
2450
(18 years ago)
by gezelter:
Unifying config.h stuff and making sure the OpenBabel codes can find
our default (and environment variable) Force Field directories.
|
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matrix.cpp
|
2440
(18 years ago)
by tim:
adding openbabel
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kekulize.cpp
|
3057
(17 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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isotope.hpp
|
2440
(18 years ago)
by tim:
adding openbabel
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gromos96format.hpp
|
3060
(17 years ago)
by gezelter:
fixes for open babel
|
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gromos96format.cpp
|
3057
(17 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
|
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grid.hpp
|
2450
(18 years ago)
by gezelter:
Unifying config.h stuff and making sure the OpenBabel codes can find
our default (and environment variable) Force Field directories.
|
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grid.cpp
|
2440
(18 years ago)
by tim:
adding openbabel
|
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generic.hpp
|
2450
(18 years ago)
by gezelter:
Unifying config.h stuff and making sure the OpenBabel codes can find
our default (and environment variable) Force Field directories.
|
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generic.cpp
|
2518
(18 years ago)
by tim:
changed __FUNCTION__ to __func__ to match C99 standard, and then added
an autoconf test to check for __func__ usability. Changed some default
compile flags for the Sun architecture
|
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fingerprintformat.hpp
|
3060
(17 years ago)
by gezelter:
fixes for open babel
|
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fingerprintformat.cpp
|
3057
(17 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
|
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fingerprint.hpp
|
3057
(17 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
|
|
fingerprint.cpp
|
3057
(17 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
|
|
extable.hpp
|
2440
(18 years ago)
by tim:
adding openbabel
|
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element.hpp
|
2440
(18 years ago)
by tim:
adding openbabel
|
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dlhandler.hpp
|
3057
(17 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
|
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data.hpp
|
2450
(18 years ago)
by gezelter:
Unifying config.h stuff and making sure the OpenBabel codes can find
our default (and environment variable) Force Field directories.
|
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data.cpp
|
3057
(17 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
|
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chiral.hpp
|
2440
(18 years ago)
by tim:
adding openbabel
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chiral.cpp
|
2518
(18 years ago)
by tim:
changed __FUNCTION__ to __func__ to match C99 standard, and then added
an autoconf test to check for __func__ usability. Changed some default
compile flags for the Sun architecture
|
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chains.hpp
|
3057
(17 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
|
|
chains.cpp
|
3057
(17 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
|
|
bondtyper.hpp
|
2440
(18 years ago)
by tim:
adding openbabel
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bondtyper.cpp
|
2518
(18 years ago)
by tim:
changed __FUNCTION__ to __func__ to match C99 standard, and then added
an autoconf test to check for __func__ usability. Changed some default
compile flags for the Sun architecture
|
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bondtyp.hpp
|
2440
(18 years ago)
by tim:
adding openbabel
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bitvec.hpp
|
2450
(18 years ago)
by gezelter:
Unifying config.h stuff and making sure the OpenBabel codes can find
our default (and environment variable) Force Field directories.
|
|
bitvec.cpp
|
2518
(18 years ago)
by tim:
changed __FUNCTION__ to __func__ to match C99 standard, and then added
an autoconf test to check for __func__ usability. Changed some default
compile flags for the Sun architecture
|
|
base.hpp
|
2450
(18 years ago)
by gezelter:
Unifying config.h stuff and making sure the OpenBabel codes can find
our default (and environment variable) Force Field directories.
|
|
base.cpp
|
2450
(18 years ago)
by gezelter:
Unifying config.h stuff and making sure the OpenBabel codes can find
our default (and environment variable) Force Field directories.
|
|
atomtyp.hpp
|
2440
(18 years ago)
by tim:
adding openbabel
|
|
aromatic.hpp
|
2440
(18 years ago)
by tim:
adding openbabel
|
|
amberformat.hpp
|
3060
(17 years ago)
by gezelter:
fixes for open babel
|
|
amberformat.cpp
|
3057
(17 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
|
|
Makefile
|
2982
(18 years ago)
by tim:
Massive changes preparing for release of OOPSE-4: The main difference
is that the new MD file format (.md, .dump, .eor) now contains meta-data
information along with the configuration information.
|
