Commit Graph

27 Commits

Author SHA1 Message Date
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
Greg Landrum
ec366c1ab7 Dev/pvs studio cleanups2 (#2877)
* a round of cleanups courtesy of PVS studio

* add a test to make sure that a warning is a false alarm

* bug fix

* Fix a UFF bug

* more PVS studio cleanups

* next round of PVS studio cleanups

* completely remove the chances for that bug

* changes in response to review

* add an additional test
+ a bit of reformatting that snuck in
2020-01-22 15:10:58 +01:00
Eisuke Kawashima
5cd27a242f Fix typo (#2862)
* Fix typo

* Reflect the comments

* Fix more typos
2019-12-31 06:43:27 +01:00
Matt Swain
407058ab06 Fix MolHash compile with VS2015 - fixes #2752 (#2824) 2019-12-04 14:24:03 +01:00
Greg Landrum
7a266277fb A few MolHash fixes (#2699)
* do not remove multiple bonds that aren neither conjugated nor to heteroatoms

* unflag aromatic bonds

* remove bond stereo too

* call assignStereochemistry after the tautomer normalizations
2019-10-11 06:26:02 -04:00
Greg Landrum
5dfd67a22a Add new mol hashing code (#2636)
* copy in, get building, add some basic tests

* complete the testing
Except for regiosiomers, which do not work

* regioisomers work now

* backup commit; things work

* remove last of NM macros from hashfunctions.cpp

* remove last of NM macros from hashfunctions.cpp

* remove dependency on the abstraction layer

* typo

* start using namespaces
clang-format

* switch to using enums for the HashFunctions and StripTypes

* Add initial python wrapper (and tests)

* move the new hashing code to the MolHash library

still may want to revise the naming of this

* Setup deprecation of the older hashing code

* better release notes text

* change in response to review
2019-09-24 07:55:21 -04:00
Greg Landrum
7e6600f3be Fixes #2516 (#2519)
* RDStreams now installed properly

* skip Wrap directories if RDK_BUILD_PYTHON_WRAPPERS is not set

Fixes #2516
2019-06-28 09:57:00 -04:00
Greg Landrum
ec31bea97b clang-tidy-7 pass (#2408) 2019-04-16 12:05:47 -04:00
Brian Kelley
373a89021e Change boost int types to std types (#2233) 2019-01-22 17:45:03 +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
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
f35e04403a replace the usage of rdk_auto_ptr with std::unique_ptr (#1752)
That is what was being used for modern c++ anyway
2018-02-14 19:49:47 -05:00
Greg Landrum
f94e277856 another pass of clang modernize 2017-10-12 06:35:51 +02:00
Greg Landrum
915cf08faa run clang-format with c++-11 style over that 2017-04-22 17:19:10 +02:00
Greg Landrum
7c0bb0b743 clang-tidy output 2017-04-22 17:09:24 +02:00
gedeck
e9af48ffd7 Issue1071/yapf (#1078)
* Issue #1071: add yapf configuration file

* yapf formatting of Code directory

* yapf formatting of Contrib directory

* yapf formatting of Data directory

* yapf formatting of Docs directory

* yapf formatting of External directory

* yapf formatting of Projects directory

* yapf formatting of Regress directory

* yapf formatting of Scripts directory

* yapf formatting of Web directory

* yapf formatting of rdkit directory
2016-09-23 04:58:46 +02:00
Greg Landrum
f595f891f6 rename rdk_unique_ptr to rdk_auto_ptr
add C++11 compatibility
2016-02-13 14:58:35 +01:00
Greg Landrum
fd70687cae at this point everything builds and all tests pass 2016-02-13 08:25:25 +01:00
Greg Landrum
e08e0d16d8 first pass, using google style 2015-11-14 14:58:11 +01:00
Brian Kelley
e1b92efeee Adds more boost header file ignores 2015-10-18 22:23:58 -04:00
Brian Kelley
54311dff9c Suppresses warnings in tests 2015-10-18 16:09:58 -04:00
Brian Kelley
5f59333a56 Silences unused parameters 2015-10-18 14:02:29 -04:00
Brian Kelley
403a3d6b7c Suppresses Boost warnings 2015-10-18 13:41:03 -04:00
Greg Landrum
b1b5a535d5 get the MolHash code building on windows 2015-04-14 06:07:11 +02:00
Greg Landrum
31b72cc5f2 add a test 2015-02-17 06:28:54 +01:00
Greg Landrum
f38204252a Add initial version of molecule hashing 2015-02-17 04:03:48 +01:00