Greg Landrum
da6cd73168
Run clang-format across everything ( #7849 )
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* run clang-format-18 across Code/*.cpp and Code/*.h
* run clang-format-18 across External
2024-09-26 13:39:02 +02:00
Greg Landrum
22ac03329d
switch from boost::any to std::any ( #6662 )
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* switch from boost::any to std::any
* changes in response to review
* handle the slightly different error messages from different compilers
* document changed error message
* try to use g++10 for the linux builds
* remove those CXX defns
* another spelling
* stupid typo
* bump all linux builds to g++-10
* some day this will be done
* small steps
* increase mac ci builds runtime
2023-08-25 17:55:33 +02:00
Eisuke Kawashima
e2d07a26a3
refactor(python): replace deprecated unittest methods ( #6304 )
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https://docs.python.org/3/library/unittest.html#deprecated-aliases
2023-07-14 07:51:15 +02:00
Ric
880a8e5725
Reformat Python code for 2023.03 release ( #6294 )
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* run yapf
* run isort
---------
Co-authored-by: Greg Landrum <greg.landrum@gmail.com >
2023-04-28 06:53:56 +02:00
Eisuke Kawashima
b9a5be5a2d
miscellaneous updates ( #4284 )
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* Remove accidentally tracked files and unset x flag
* Ignore ComicNeue
* Unify test tag to `reader`
* Trivial destructors
* Bump CMAKE_CXX_STANDARD to 14 (#4165 )
2021-07-13 06:57:29 +02:00
Eisuke Kawashima
78aac3c1bc
Run clang-format against header files ( #4143 )
2021-06-08 07:57:51 +02:00
Eisuke Kawashima
7c6d9cf4e9
Unset executable flag ( #2833 )
2019-12-19 08:29:32 +01:00
Eisuke Kawashima
185ec927ab
Unset executable flag
2019-10-10 20:18:43 +09:00
Greg Landrum
24f1737839
Remove a bunch of Python2-related warts ( #2315 )
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* remove all of the "from __future__" imports
* remove the first batch of rdkit.six imports/uses
* next step of rdkit.six removal
* removing xrange, range, and some maps
* next round of removals
* next round of cleanups
* fix inchi test
* last bits of "from rdkit.six" are gone
* and the last of the six stuff is gone
* strange importlib problem
2019-03-06 20:43:49 -05:00
Matt Swain
e57b7a9bc8
Use numpy not numeric for boost 1.65+ - fixes #1581 ( #1664 )
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boost python numeric no longer exists in boost 1.65, so check boost version and conditionally use boost python numpy.
2017-11-20 05:44:19 +01:00
gedeck
e9af48ffd7
Issue1071/yapf ( #1078 )
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* Issue #1071 : add yapf configuration file
* yapf formatting of Code directory
* yapf formatting of Contrib directory
* yapf formatting of Data directory
* yapf formatting of Docs directory
* yapf formatting of External directory
* yapf formatting of Projects directory
* yapf formatting of Regress directory
* yapf formatting of Scripts directory
* yapf formatting of Web directory
* yapf formatting of rdkit directory
2016-09-23 04:58:46 +02:00
Greg Landrum
79e1f8b1fa
compiles without numpy warnings, all tests pass on ubuntu 15.04 with numpy 1.10
2015-11-28 06:49:34 +01:00
Greg Landrum
d07f2ccd05
replace oldnumeric imports
2015-11-28 02:38:58 +01:00
Greg Landrum
e08e0d16d8
first pass, using google style
2015-11-14 14:58:11 +01:00
Greg Landrum
1cde397acb
merge commit
2015-10-30 02:58:46 +01:00
Brian Kelley
6ebbeb3bd3
Major conversion of std::string API to const std::string &
2015-09-25 15:15:59 -04:00
Andrew Dalke
8747a30ecf
removed a bare except from code that is no longer in use
2015-09-07 12:56:07 +02:00
Riccardo Vianello
95f60d21bc
python3 portability fixes for pandas and the ipython notebook
2014-09-11 23:49:45 +02:00
Greg Landrum
052ec66542
cleanups:
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remove x bit from headers and sources;
remove a couple empty files from Code/GraphMol
2010-09-08 04:25:57 +00:00
Greg Landrum
0b4b09bd9a
cleanup operations
2010-05-31 04:46:38 +00:00
Greg Landrum
a3e6cb057e
this is a mass of cleanup stuff; mostly line endings
2008-07-07 13:21:24 +00:00
Greg Landrum
c9eb4e91e1
merge revs 736:741 from branch http://rdkit.svn.sourceforge.net/svnroot/rdkit/branches/NumPyPort_27June2008
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This removes the numeric python dependency and switches to relying on numpy.
current status of tests from branch: pass on lin32 and 64 and win32.
2008-07-05 07:42:38 +00:00
Greg Landrum
31b53a96d2
clean up some legacy cruft
2006-05-08 15:21:24 +00:00
Greg Landrum
75a79b6327
initial import
2006-05-06 22:20:08 +00:00
