 ../
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Makefile
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1024
(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.
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amberformat.cpp
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1081
(18 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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amberformat.hpp
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1084
(18 years ago)
by gezelter:
fixes for open babel
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aromatic.hpp
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741
(19 years ago)
by tim:
adding openbabel
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atomtyp.hpp
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741
(19 years ago)
by tim:
adding openbabel
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base.cpp
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751
(19 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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base.hpp
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751
(19 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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bitvec.cpp
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819
(19 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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bitvec.hpp
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751
(19 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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bondtyp.hpp
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741
(19 years ago)
by tim:
adding openbabel
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bondtyper.cpp
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819
(19 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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bondtyper.hpp
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741
(19 years ago)
by tim:
adding openbabel
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chains.cpp
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1081
(18 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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chains.hpp
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1081
(18 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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chiral.cpp
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819
(19 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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chiral.hpp
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741
(19 years ago)
by tim:
adding openbabel
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data.cpp
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1081
(18 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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data.hpp
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751
(19 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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dlhandler.hpp
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1081
(18 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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element.hpp
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741
(19 years ago)
by tim:
adding openbabel
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extable.hpp
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741
(19 years ago)
by tim:
adding openbabel
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fingerprint.cpp
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1081
(18 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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fingerprint.hpp
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1081
(18 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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fingerprintformat.cpp
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1081
(18 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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fingerprintformat.hpp
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1084
(18 years ago)
by gezelter:
fixes for open babel
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generic.cpp
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819
(19 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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generic.hpp
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751
(19 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
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741
(19 years ago)
by tim:
adding openbabel
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grid.hpp
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751
(19 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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gromos96format.cpp
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1081
(18 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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gromos96format.hpp
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1084
(18 years ago)
by gezelter:
fixes for open babel
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isotope.hpp
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741
(19 years ago)
by tim:
adding openbabel
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kekulize.cpp
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1081
(18 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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matrix.cpp
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741
(19 years ago)
by tim:
adding openbabel
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matrix.hpp
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751
(19 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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matrix3x3.cpp
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1081
(18 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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matrix3x3.hpp
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1081
(18 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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mol.cpp
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1081
(18 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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mol.hpp
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1081
(18 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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molchrg.cpp
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819
(19 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
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741
(19 years ago)
by tim:
adding openbabel
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obatom.cpp
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819
(19 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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obbond.cpp
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819
(19 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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obconversion.cpp
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1081
(18 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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obconversion.hpp
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1081
(18 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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obconversion.lo
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741
(19 years ago)
by tim:
adding openbabel
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oberror.cpp
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1081
(18 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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oberror.hpp
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819
(19 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.cpp
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1081
(18 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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obiter.hpp
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741
(19 years ago)
by tim:
adding openbabel
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obmolecformat.hpp
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819
(19 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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obutil.cpp
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1081
(18 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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obutil.hpp
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1081
(18 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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oopseformat.cpp
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1080
(18 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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oopseformat.hpp
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1021
(19 years ago)
by gezelter:
starting change of file formats
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parsmart.cpp
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1081
(18 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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parsmart.hpp
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1081
(18 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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patty.cpp
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1081
(18 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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patty.hpp
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741
(19 years ago)
by tim:
adding openbabel
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pdbformat.cpp
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1081
(18 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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pdbformat.hpp
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1084
(18 years ago)
by gezelter:
fixes for open babel
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phmodel.cpp
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1081
(18 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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phmodel.hpp
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741
(19 years ago)
by tim:
adding openbabel
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phmodeldata.hpp
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741
(19 years ago)
by tim:
adding openbabel
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povrayformat.cpp
|
1081
(18 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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povrayformat.hpp
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1084
(18 years ago)
by gezelter:
fixes for open babel
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rand.cpp
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741
(19 years ago)
by tim:
adding openbabel
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reaction.hpp
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741
(19 years ago)
by tim:
adding openbabel
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resdata.hpp
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741
(19 years ago)
by tim:
adding openbabel
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residue.cpp
|
819
(19 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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ring.cpp
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819
(19 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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ring.hpp
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741
(19 years ago)
by tim:
adding openbabel
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rotamer.cpp
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741
(19 years ago)
by tim:
adding openbabel
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rotamer.hpp
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741
(19 years ago)
by tim:
adding openbabel
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rotor.cpp
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1081
(18 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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rotor.hpp
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741
(19 years ago)
by tim:
adding openbabel
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smilesformat.cpp
|
1081
(18 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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smilesformat.hpp
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1084
(18 years ago)
by gezelter:
fixes for open babel
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snprintf.c
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741
(19 years ago)
by tim:
adding openbabel
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snprintf.h
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741
(19 years ago)
by tim:
adding openbabel
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strncasecmp.c
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741
(19 years ago)
by tim:
adding openbabel
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tinkerformat.cpp
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1081
(18 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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tinkerformat.hpp
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1084
(18 years ago)
by gezelter:
fixes for open babel
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tokenst.cpp
|
751
(19 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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torlib.hpp
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741
(19 years ago)
by tim:
adding openbabel
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transform.cpp
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741
(19 years ago)
by tim:
adding openbabel
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typer.cpp
|
1081
(18 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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typer.hpp
|
741
(19 years ago)
by tim:
adding openbabel
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types.hpp
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741
(19 years ago)
by tim:
adding openbabel
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vector3.cpp
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1081
(18 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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vector3.hpp
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1081
(18 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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xyzformat.cpp
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1081
(18 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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xyzformat.hpp
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1084
(18 years ago)
by gezelter:
fixes for open babel
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zipstream.hpp
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1081
(18 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
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zipstreamimpl.hpp
|
1081
(18 years ago)
by gezelter:
updated OpenBabel to version 2.0.2
|
