Commit Graph

18 Commits

Author SHA1 Message Date
Eisuke Kawashima
5cd27a242f Fix typo (#2862)
* Fix typo

* Reflect the comments

* Fix more typos
2019-12-31 06:43:27 +01:00
Greg Landrum
ec31bea97b clang-tidy-7 pass (#2408) 2019-04-16 12:05:47 -04:00
Greg Landrum
2738c35178 Fixes #1903 (#1971)
* Fixes #1903

* update SWIG bindings too
2018-07-25 09:14:17 +02:00
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
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
e08e0d16d8 first pass, using google style 2015-11-14 14:58:11 +01:00
Alexander Savelyev
51e886d89d fmcs cosmetic changes. code clean-up. unit tests 2014-08-14 22:11:44 +04:00
Greg Landrum
7a2687e0c1 reformat code 2014-07-22 03:34:19 +02:00
Greg Landrum
c9b91cd744 code formatting changes (indentation and untabify) 2014-07-01 05:48:51 +02:00
Alexander Savelyev
21b2ea4a68 improve prune() heuristic. the search speed was increased. mem leaks fixed 2014-06-26 19:05:55 +04:00
Alexander Savelyev
98e052bc8c bug with isotopes was fixed 2014-06-11 17:38:20 +04:00
f
be1a2dde81 query optimisation was implemented. Memory leak was fixed. Verbose cosmetic 2014-05-30 15:02:53 +04:00
Savelyev Alexander
604ee4c675 bug with empty MCS was fixed. MT stub 2014-05-12 21:39:55 +04:00
Alexander Savelyev
ddba1b3650 fast match was implemented for FMCS. cosmetic changes 2014-04-29 15:34:21 +04:00
Greg Landrum
9d734e7b74 next round of updates from Alex 2014-04-14 12:32:18 +02:00
Greg Landrum
f8aff03024 get FMCS building on the mac 2014-04-07 09:57:12 +02:00
Greg Landrum
24a9689f45 dos2unix run 2014-04-07 09:27:07 +02:00
Greg Landrum
a5f5247d32 add initial implementation for testing 2014-04-03 05:07:47 +02:00