rdkit

mirror of https://github.com/rdkit/rdkit.git synced 2026-06-03 21:44:30 +08:00

Files

Greg Landrum df72c241c5 Improve test coverage and some bug fixes (#4536 )

* test getIdOfEntryWithBitId()

* remove unused functions

* improve bv tests in python wrapper

* more UniformGrid tests

* improve deprotect coverage

* improve abbreviations coverage

* add operator!= to DeprotectData

* more testing for adjustQueryProperties

* fix a copy-paste bug

* copy-paste bug

* more testing

* more testing

* more testing

* fix an edge case bug in getValenceContrib

* more bond tests

* add operator!= to StereoInfo
tests StereoInfo::operator==

* make some internal functions testable

* more testing

* minor code cleanup

* fix some bad caching behavior in getDistanceMat() and get3DDistanceMat()

testing

* test FixeMolSizeMolBundle() copy ctor

* deprecate BalabanJ

* more testing

* testing

* mods to get things working for windows DLL builds
(don't bother running some of the tests there)

* fix a typo

2021-09-26 07:45:06 +02:00

testData

- initial work to put the Trajectory code into a separate object

2016-05-09 19:05:15 +01:00

Wrap

Cleanup warnings from clang-10 (#3238 )

2020-06-19 17:16:22 -04:00

catch_tests.cpp

Improve test coverage and some bug fixes (#4536 )

2021-09-26 07:45:06 +02:00

CMakeLists.txt

switch to using target_compile_definitions instead of add_definitions (#3350 )