15 Commits

Author SHA1 Message Date
Eisuke Kawashima
013ba4f21d Run clang-tidy (modernize-use-override) (#4251) 2021-07-01 05:18:56 +02:00
Eisuke Kawashima
48f4f3ee82 Run clang-tidy (modernize-pass-by-value) (#4224) 2021-06-14 06:57:08 +02:00
Eisuke Kawashima
78aac3c1bc Run clang-format against header files (#4143) 2021-06-08 07:57:51 +02:00
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
Ric
9188c70a64 Override what() in exceptions (Addresses #2920) (#2928)
* add overrides for what()

* translation fot KeyErrorException; update tests

* Switch all exceptions to `const char *` as a return type from message() (#4)

* switch return type of message() from std::string to const char *

* adjust one test to the new return type from message()
remove unnecessary verbosity from some tests

* fix cartridge build: update call to message().c_str()

* rebase agains master; fix another issue in cartridge build

* add deprecation note for message() and getMessage()

* amend Release notes

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
2020-02-05 08:20:17 +01:00
Eisuke Kawashima
7599b5fb14 Tidy Up (#2834)
* Replace obsolete `throw()` with `noexcept`

http://www.open-std.org/jtc1/sc22/wg21/docs/papers/2016/p0003r4.html

* Avoid deprecated tempfile.mktemp

https://docs.python.org/3/library/tempfile.html#deprecated-functions-and-variables

* Fix "warning: control reaches end of non-void function"
2019-12-18 16:44:55 +01:00
Greg Landrum
253f172353 Allow identification of chemistry problems (#2587)
* add AtomValenceException

* refactor a bit and add KekulizeException

* add copy ctor and copy() method

* add detectChemistryProblems

* add getType() method
want to be able to get the type of the exception without requiring doing a bunch of dynamic casts

* first pass at exception inheritance/translation
needs some cleanup and expansion, but this does pass all tests.

* cleanup and finish the python wrappers for the new exceptions

* make sure things are truly polymorphic

* wrap shared_ptrs of the new exception types

* expose DetectChemistryProblems()

* get the java wrappers building again

* transfer those changes to the c# wrapper

* add detectChemistryProblems()
and deal with the fun fun exception inheritance things that ensue

* response to review
2019-08-28 14:15:55 -07:00
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
Greg Landrum
e08e0d16d8 first pass, using google style 2015-11-14 14:58:11 +01:00
Brian Kelley
6ebbeb3bd3 Major conversion of std::string API to const std::string & 2015-09-25 15:15:59 -04:00
Greg Landrum
f3fbef45c5 update copyright statements 2010-09-26 17:04:37 +00:00
Greg Landrum
052ec66542 cleanups:
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
75a79b6327 initial import 2006-05-06 22:20:08 +00:00