Brian Kelley 52bf58e254 Response to review: invert a and b molecules in tests. Fix bug found.

2020-12-08 10:23:53 -05:00

..

testData

initial support for reading query files. Python wrapper still needs to be done.

2012-12-17 10:28:35 +00:00

catch_tests.cpp

Response to review: invert a and b molecules in tests. Fix bug found.

2020-12-08 10:23:53 -05:00

ChemTransforms.cpp

Add cxsmiles query atoms to CTAB parsers and writers (#3261)

2020-07-03 12:51:19 -04:00

ChemTransforms.h

Modernization: use nullptr (#3143)

2020-05-25 09:40:01 +02:00

CMakeLists.txt

switch to using target_compile_definitions instead of add_definitions (#3350)

2020-08-21 04:49:07 +02:00

MolFragmenter.cpp

Response to review: invert a and b molecules in tests. Fix bug found.

2020-12-08 10:23:53 -05:00

MolFragmenter.h

Addd fragment on bonds and isotope labelling

2020-11-22 19:39:43 -05:00

testChemTransforms.cpp

Fixes #3197 and #3206 (#3208)

2020-06-04 13:27:29 -04:00