Commit Graph

14 Commits

Author SHA1 Message Date
Eisuke Kawashima
75f03412ef Modernize deprecated header inclusion (#3137) 2020-05-04 10:40:57 +02:00
Greg Landrum
d41752d558 run clang-tidy with readability-braces-around-statements (#2899)
* run clang-tidy with readability-braces-around-statements
clang-format the results
clean up all the parts that clang-tidy-8 broke

* fix problem on windows
2020-01-25 14:19:32 +01:00
Paolo Tosco
f7c888844d moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074) 2018-10-11 17:35:23 -04:00
Paolo Tosco
c08ea49bda - enable building DLLs on Windows (#1861)
* - 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
7c0bb0b743 clang-tidy output 2017-04-22 17:09:24 +02:00
Paolo Tosco
dd871c3536 Modifications to enable building with MinGW compilers (#960)
* - added -DBOOST_SYSTEM_NO_DEPRECATED to definitions for MINGW builds
- modified a few #ifdef's to discriminate better between MINGW and MSVC
- added a ios::binary to Code/GraphMol/FileParsers/testMolSupplier.cpp
  (I already had to add some of those in the past to avoid the CR+LF issues on Windows)
- modified Code/GraphMol/FMCS/MaximumCommonSubgraph.cpp and
  Code/GraphMol/FMCS/FMCS.h because checking the function pointer does not
  work with DLLs as the function pointer changes upon different calls
- builds under MinGW with -DRDK_USE_BOOST_SERIALIZATION=OFF and
  RDK_BUILD_THREADSAFE_SSS=OFF

* - added the possibility to define MSVC_RUNTIME_DLL to point to the
  absolute path of an appropriate MSVC runtime DLL to enable
  multi-threaded builds with MinGW
- modified C++ and Python tests of the multi-threaded conformation
  embedder as under 32-bit MinGW lower numeric precision introduces minimal
  coordinate differences with result in ~1-kcal energy difference.
  Therefore the energy criterion has been made more lenient, and a
  coordinate MSD criterion has been introduce to compare substantial
  identity of conformations

* - reverted Code/GraphMol/DistGeomHelpers/Wrap/testDistGeom.py and Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp
  to the upstream/master version
2016-06-25 09:12:40 +02:00
Greg Landrum
e04aed8ea8 another batch of warnings squashed 2016-03-30 13:44:21 +02:00
Greg Landrum
e08e0d16d8 first pass, using google style 2015-11-14 14:58:11 +01:00
Alexander Savelyev
5be9540e39 mmpa: fix bug with num_of_cuts > 2 case 2015-08-14 14:57:42 +03:00
Alexander Savelyev
18e15956aa fix MMPA bugs for some tests 2015-08-04 14:49:51 +03:00
Alexander Savelyev
e60c4c2b8d mmpa: remove boost_regex dependency at all. Add new test references 2015-06-19 13:55:40 +03:00
Greg Landrum
f259f62630 update expected results based on a new run of rfrag.py 2015-06-11 04:32:58 -04:00
Alexander Savelyev
31786455d7 updates to mmpa. reduce number of smiles parsing 2015-06-03 12:14:38 +03:00
Alexander Savelyev
e16d51ed8a mmpa first version was added 2015-05-08 16:47:55 +03:00