Commit Graph

9 Commits

Author SHA1 Message Date
Greg Landrum
5712176605 Implement the two deprecations that were planned for the 2020.09 release cycle (#3047)
* Deprecation: planned removal of .message() and .getMessage() methods

* Deprecation: planned removal of old MolHash code

* document deprecations

* output the diffs when the psql tests fail

* remove .message() from SWIG wrappers

note that the KeyError doesn't work properly. We should clean up the the exceptions here anyway

* typo
2020-04-01 14:30:07 +02:00
Greg Landrum
9991c5247a cleanup of the SMILES/SMARTS parsing and writing code (#2912)
* first cleanup

* next round of changes. all tests pass

* Fixes #2909

* Fixes #2910

* further cleanup

* some cleanup/refactoring of the Dict class

* remove now extraneous calls to hasProp() before clearProp()

* minor refactoring of RDProps.h

* Switch from using our own version of round() to std::round()

* replace some boost::math stuff with the equivalents from std::

* cleanups in SmartsWrite

* refactor out a bunch of duplicated code

* fix an instance of undefined behavior

* changes in response to review
2020-01-29 15:13:39 +01:00
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
Matt Swain
47ca46b873 Fix trajectory tests
Ensure a Range Error is thrown when accessing Trajectory Snapshots after they have been cleared
2016-11-15 13:47:52 +00:00
Paolo Tosco
2b3a818f84 - removed the dependency on Trajectory from ROMol and ForceField 2016-05-11 19:37:09 +01:00
Paolo Tosco
8b5176f8c9 - initial work to put the Trajectory code into a separate object 2016-05-09 19:05:15 +01:00