Greg Landrum
e625bdb95c
make Point2D and Point3D constexpr ( #8882 )
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* constexpr Point, Point2D, and Point3D
* constexpr Vector
* cleanup
* rollback overzealous constexpring
* dial back the constexpr to get windows builds working
the math stuff isn't constexpr with MSVC++
* add [[nodiscard]]
2025-10-23 10:57:33 +02:00
Ricardo Rodriguez
7b7a8a4e17
Refactor iostreams includes ( #8846 )
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* refactor iostreams includes
* restore ostream to MonomerInfo.cpp
2025-10-08 16:08:01 +02:00
Ricardo Rodriguez
39d4662ae7
Throw when attempting to normalize a Zero RDGeom::Point ( #8008 )
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* throw if close to zero
* fix moldraw2DTestCatch
* Fix testRGroupDecomp
* fix one test in distGeomHelpersCatch
* fix tests in distGeomHelpersCatch
* retry finding a dir vector when adding Hs
* push UFF fixes to calculateCosY
* fix the setTerminalAtomCoords deg 4 patch
* add a test
* reduce zero tolerance
2024-11-19 04:33:22 +01:00
Eisuke Kawashima
77db9ede80
fix doxygen comments ( #5254 )
2022-07-11 13:55:35 +02:00
Eisuke Kawashima
27f711a658
Run clang-tidy (readability-braces-around-statements) ( #4977 )
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https://github.com/rdkit/rdkit/pull/3024#discussion_r526549843
2022-03-10 08:00:10 +01:00
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
75f03412ef
Modernize deprecated header inclusion ( #3137 )
2020-05-04 10:40:57 +02:00
Greg Landrum
2738c35178
Fixes #1903 ( #1971 )
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* Fixes #1903
* update SWIG bindings too
2018-07-25 09:14:17 +02:00
Paolo Tosco
c08ea49bda
- enable building DLLs on Windows ( #1861 )
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* - enable building DLLs on Windows
* - export.h and test.h are now auto-generated by CMake
2018-05-16 08:42:41 +02:00
Greg Landrum
e08e0d16d8
first pass, using google style
2015-11-14 14:58:11 +01:00
Greg Landrum
4f9e8cf730
dot product should be const
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add tanimoto similarity
2015-09-11 11:22:45 +02:00
Greg Landrum
6736192f7e
a couple of small vector modifications
2013-10-08 13:38:47 +02:00
Sereina Riniker
e535e97d06
c++ implementation of USR descriptor added
2013-08-20 17:33:28 +02:00
Greg Landrum
80667746d3
suggestion from David Cosgrove to remove some compiler warnings
2012-08-14 03:40:58 +00:00
Greg Landrum
f3fbef45c5
update copyright statements
2010-09-26 17:04:37 +00:00
Greg Landrum
a8ea9cba40
Clean up includes so that this might build with the gcc 4.3 series.
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This still needs to be tested on win.
2008-08-05 19:48:21 +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
056014ef91
get this back to compiling under vc7.1
2008-02-14 20:37:03 +00:00
Greg Landrum
ca0fe086de
Remove some compiler warnings and problems found with msvc-8
2008-02-14 06:44:17 +00:00
Santosh Putta
475bcfa161
Vector now support operator[]
2006-10-19 23:27:37 +00:00
Greg Landrum
75a79b6327
initial import
2006-05-06 22:20:08 +00:00
