lp:openbabel
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This repository is an import of the Git repository at https://github.com/baoilleach/openbabel.git.
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Branches
Name | Last Modified | Last Commit |
---|---|---|
master | 2022-09-22 18:34:59 UTC |
Fix 338 (#2537)
Author:
Fredrik Wallner
Fix 338 (#2537) * Make sure charge is read as int8 as in spec * Fix typo in test |
smilesorder | 2020-10-14 12:42:17 UTC |
Ensure that specifying the output atom order in SMILES does not cause any hyd...
Author:
baoilleach
Ensure that specifying the output atom order in SMILES does not cause any hydrogens to be suppressed |
javadoc | 2020-05-25 08:39:00 UTC |
Enable Javadoc for SWIG 4.0
Author:
baoilleach
Enable Javadoc for SWIG 4.0 |
enable_pydoc | 2020-05-25 06:44:26 UTC |
Ensure that the code works with both SWIG 3 and SWIG 4. Also avoid non-ascii ...
Author:
baoilleach
Ensure that the code works with both SWIG 3 and SWIG 4. Also avoid non-ascii symbols in Doxygen as it can break some Python processing downstream. |
appveyor | 2020-05-24 09:21:56 UTC |
Force build to test appveyor
Author:
baoilleach
Force build to test appveyor |
py27_support | 2020-05-23 09:25:01 UTC |
Revert the slash n change
Author:
baoilleach
Revert the slash n change |
msvc2015 | 2020-05-16 09:33:01 UTC |
Add extra include for MSVC2015 support of back_inserter
Author:
baoilleach
Add extra include for MSVC2015 support of back_inserter |
FixFunctorWarning | 2020-05-08 14:20:11 UTC |
Fix Functor warning
Author:
baoilleach
Fix Functor warning |
FixCompileWarning | 2020-05-08 13:35:31 UTC |
Fix the compiler warning about large object size
Author:
baoilleach
Fix the compiler warning about large object size |
workaroundswigjava | 2020-05-02 11:41:42 UTC |
Workaround a problem in SWIG 4.0.1 (at least) where the generated Java source...
Author:
baoilleach
Workaround a problem in SWIG 4.0.1 (at least) where the generated Java source relies on reserve being present |
adalke_writestring | 2020-04-13 10:51:55 UTC |
Apply patch from @fredrikw to fix test failure. Also minor changes as recomme...
Author:
baoilleach
Apply patch from @fredrikw to fix test failure. Also minor changes as recommended by codacity code review. |
smiles_charge | 2020-02-20 21:33:22 UTC |
Be more strict when parsing charges in SMILES
Author:
baoilleach
Be more strict when parsing charges in SMILES |
CastStereoBase | 2020-02-03 21:10:25 UTC |
Add testcase
Author:
baoilleach
Add testcase |
kekulizesulfoxide | 2020-01-30 20:21:13 UTC |
Support kekulization of aromatic sulfoxides, if such a thing would every occur.
Author:
baoilleach
Support kekulization of aromatic sulfoxides, if such a thing would every occur. |
Fix2081 | 2020-01-20 20:46:21 UTC |
Correct the path to the openbabel-python.cpp so that the Python bindings can ...
Author:
baoilleach
Correct the path to the openbabel- |
suppreshydrogens | 2020-01-03 23:10:19 UTC |
Minor update
Author:
baoilleach
Minor update |
nocharge | 2020-01-03 23:05:45 UTC |
Add call to suppress hydrogens. Also minor tweak to docstring.
Author:
baoilleach
Add call to suppress hydrogens. Also minor tweak to docstring. |
wln | 2019-11-16 12:58:54 UTC |
Update test cases and docstring with info from NextMove Bio-IT poster
Author:
baoilleach
Update test cases and docstring with info from NextMove Bio-IT poster |
smartshashzero | 2019-11-08 18:11:42 UTC |
Support #0 in SMARTS so that asterisks can be matched
Author:
baoilleach
Support #0 in SMARTS so that asterisks can be matched |
updatedocstrings | 2019-10-06 20:00:59 UTC |
Fix file format docstrings that were causing problems with Sphinx or with the...
Author:
baoilleach
Fix file format docstrings that were causing problems with Sphinx or with the GUI |
fix_compilation | 2019-09-25 14:41:24 UTC |
Fix compilation with GCC 4.8 (standard compiler on CentOS 7.5)
Author:
baoilleach
Fix compilation with GCC 4.8 (standard compiler on CentOS 7.5) |
Bump30 | 2019-09-20 18:50:42 UTC |
Remove minor version from some names
Author:
baoilleach
Remove minor version from some names |
kekule_not_default | 2019-09-20 14:10:17 UTC |
Don't make kekule SMILES the default in the GUI
Author:
baoilleach
Don't make kekule SMILES the default in the GUI |
remove_babel | 2019-09-10 15:06:48 UTC |
Change references to babel to obabel
Author:
baoilleach
Change references to babel to obabel |
valencedegree | 2019-04-22 15:41:42 UTC |
Replace static methods, or in-place expressions, to calculate the total valen...
Author:
baoilleach
Replace static methods, or in-place expressions, to calculate the total valence or total degree with calls to the new OBAtom methods. |
obrandom | 2019-04-15 19:54:45 UTC |
smilesformat.cpp doesn't actually use OBRandom. It just calls rand().
Author:
baoilleach
smilesformat.cpp doesn't actually use OBRandom. It just calls rand(). |
cmakewarnings | 2019-03-19 13:53:58 UTC |
Drive-by fix for Python tests on Windows
Author:
baoilleach
Drive-by fix for Python tests on Windows |
flags | 2019-03-19 07:30:45 UTC |
Update one of the Python tests for the API changes
Author:
baoilleach
Update one of the Python tests for the API changes |
Fix310 | 2019-02-28 21:36:14 UTC |
Revert "CMakeLists.txt: Allow configuring BABEL_DATADIR"
Author:
baoilleach
Revert "CMakeLists.txt: Allow configuring BABEL_DATADIR" This reverts commit 417361bb9f19c78 |
PR1929 | 2019-02-26 21:35:23 UTC |
Fix isomorphism mapper issue. PR1929
Author:
baoilleach
Fix isomorphism mapper issue. PR1929 |
phmodel | 2018-11-26 21:30:11 UTC |
Remove (almost) all patterns with #1. A change in 2007 ensured that all hydro...
Author:
Noel O'Boyle
Remove (almost) all patterns with #1. A change in 2007 ensured that all hydrogens were removed at the start of the function. Given that's the case these patterns will never fire. |
Fix1830 | 2018-09-10 19:27:59 UTC |
Support lone pair stereo on nitrogen as well as sulfur
Author:
baoilleach
Support lone pair stereo on nitrogen as well as sulfur |
kekfailure | 2018-08-08 15:35:45 UTC |
Add an option to the SMILES reader to treat kekulization failure as an error....
Author:
baoilleach
Add an option to the SMILES reader to treat kekulization failure as an error. Without this, it cannot be caught. |
snaps | 2018-07-21 09:12:14 UTC |
Merge branch 'snaps' of https://github.com/baoilleach/openbabel into snaps
Author:
baoilleach
Merge branch 'snaps' of https:/ |
smilesrxn | 2018-07-18 21:01:18 UTC |
Merge branch 'master' into smilesrxn
Author:
baoilleach
Merge branch 'master' into smilesrxn |
FirstLast | 2018-07-05 07:21:11 UTC |
On second thoughts - don't add 'm' option - it doesn't make any sense. Also a...
Author:
baoilleach
On second thoughts - don't add 'm' option - it doesn't make any sense. Also add tests |
reducelinking | 2018-02-18 10:56:28 UTC |
WIP - Initial changes
Author:
baoilleach
WIP - Initial changes |
FixWarnings | 2018-01-11 08:03:25 UTC |
Use a portable way to mark variables as unused. Hopefully fix MSVC build.
Author:
baoilleach
Use a portable way to mark variables as unused. Hopefully fix MSVC build. |
MoveAtomClass | 2017-12-30 20:30:47 UTC |
Add missing include to fix Linux build
Author:
baoilleach
Add missing include to fix Linux build |
SwitchStatement | 2017-12-28 20:54:18 UTC |
A test was failing due to Windows line-endings. Added code to explicitly hand...
Author:
baoilleach
A test was failing due to Windows line-endings. Added code to explicitly handle the \r. |
SwigIterators | 2017-12-16 21:31:37 UTC |
Reduce Python bindings by 20% by avoiding adding methods from the iterated ob...
Author:
baoilleach
Reduce Python bindings by 20% by avoiding adding methods from the iterated object to the iterator |
AvoidStringCopy | 2017-12-14 21:10:02 UTC |
In the SMILES reader, avoid the allocation of the BUFSIZE buffer, and the ass...
Author:
baoilleach
In the SMILES reader, avoid the allocation of the BUFSIZE buffer, and the associated string copy. |
SmilesSpeedImprov | 2017-12-14 20:08:12 UTC |
Add some std::vector reserves to speed things up
Author:
baoilleach
Add some std::vector reserves to speed things up |
AvoidSSSR | 2017-12-14 07:46:57 UTC |
Correct the comparison. I was stripping the stereo from the wrong double bonds.
Author:
baoilleach
Correct the comparison. I was stripping the stereo from the wrong double bonds. |
IsInRing | 2017-12-08 13:54:36 UTC |
Make sure that OBAtom::IsInRing always triggers ring perception if not set as...
Author:
baoilleach
Make sure that OBAtom::IsInRing always triggers ring perception if not set as perceived |
FixGraphSymMemleak | 2017-11-27 09:17:11 UTC |
Only ABCs should have a virtual dtor
Author:
baoilleach
Only ABCs should have a virtual dtor |
rsmi_missing_comps | 2017-10-09 20:33:21 UTC |
Merge branch 'rsmi_missing_comps' of https://github.com/baoilleach/openbabel ...
Author:
baoilleach
Merge branch 'rsmi_missing_ |
moreagents | 2017-09-15 07:30:16 UTC |
Remove final reference to original _agent
Author:
baoilleach
Remove final reference to original _agent |
rinchi | 2017-08-31 06:10:59 UTC |
Change OBReaction to support multiple agents instead of just one
Author:
baoilleach
Change OBReaction to support multiple agents instead of just one |
radicals | 2017-08-14 07:27:55 UTC |
Remove not-longer-needed comment, and some blank lines.
Author:
baoilleach
Remove not-longer-needed comment, and some blank lines. |
updatedocs | 2016-06-02 21:40:16 UTC |
Docstring updates to fix formatting
Author:
baoilleach
Docstring updates to fix formatting |
align_permutations | 2014-02-10 21:07:04 UTC |
Use PermutationWrapper to permute rows instead of doing it manually.
Author:
baoilleach
Use PermutationWrapper to permute rows instead of doing it manually. |
confab | 2013-04-28 11:55:42 UTC |
Add confabreport output format used to replace 'calcrmsd' executable in origi...
Author:
baoilleach
Add confabreport output format used to replace 'calcrmsd' executable in original Confab. Tidy up opconfab code, and suppress writing out of the original molecule. |
openbabel-2-3-x | 2012-10-06 16:01:56 UTC |
Add splash.png to /data.
Author:
Chris Morley
Add splash.png to /data. |
openbabel-2-2-x | 2010-05-13 13:25:10 UTC |
CMakeLists.txt: Backported output directories
Author:
Konstantin Tokarev
CMakeLists.txt: Backported output directories |
experimental | 2008-09-12 17:06:40 UTC |
* CMakeLists.txt, src/config.h.cmake: apply patch from Christian
Author:
timvdm
* CMakeLists.txt, src/config.h.cmake: apply patch from Christian |
openbabel-2-1-x | 2008-01-20 16:42:25 UTC |
Added inchi.sym, missing from last commit
Author:
Michael Banck
Added inchi.sym, missing from last commit |
openbabel-2-0-x | 2006-10-17 16:09:04 UTC |
* configure, configure.in, */Makefile.*: Updated with latest
Author:
Geoff Hutchison
* configure, configure.in, */Makefile.*: Updated with latest |
openbabel- |
2005-11-24 12:27:01 UTC |
*** empty log message ***
Author:
Chris Morley
*** empty log message *** |
ob-newf | 2004-10-20 02:53:12 UTC |
This commit was manufactured by cvs2svn to create branch 'ob-newf'.
Author:
No Author
This commit was manufactured by cvs2svn to create branch 'ob-newf'. |
openbabel-1-100-x | 2004-10-04 09:21:53 UTC |
2004-10-04 Michael Banck <mbanck@gmx.net>
Author:
Michael Banck
2004-10-04 Michael Banck <mbanck@gmx.net> * src/crk.cpp: Use sstream if present and strstream if not. |
openbabel-1-100 | 2002-12-07 01:55:59 UTC |
This commit was manufactured by cvs2svn to create branch
Author:
No Author
This commit was manufactured by cvs2svn to create branch |
macos | 2002-07-28 01:41:38 UTC |
This commit was manufactured by cvs2svn to create branch 'macos'.
Author:
No Author
This commit was manufactured by cvs2svn to create branch 'macos'. |
openeye | 2001-11-27 18:50:36 UTC |
This commit was manufactured by cvs2svn to create branch 'openeye'.
Author:
No Author
This commit was manufactured by cvs2svn to create branch 'openeye'. |
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