Greg Landrum ea0e8f674e Preserve bond direction in fragmentOnBonds (#2484) ...

* Sketch of a solution to preserve bond direction in fragmentOnBonds

* A bit of cleanup work based on Andrew's original commit for #1039
Add a couple of tests too

* forgot to save a file before the commit

2019-06-10 13:08:50 -04:00

..

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

Preserve bond direction in fragmentOnBonds (#2484)

2019-06-10 13:08:50 -04:00

ChemTransforms.cpp

Fix (most of) mem problems (#2123)

2018-10-29 14:33:26 +00:00

ChemTransforms.h

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

CMakeLists.txt

Preserve bond direction in fragmentOnBonds (#2484)

2019-06-10 13:08:50 -04:00

MolFragmenter.cpp

Preserve bond direction in fragmentOnBonds (#2484)

2019-06-10 13:08:50 -04:00

MolFragmenter.h

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

test_list.py

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00

testChemTransforms.cpp

Build warnings revisited (#2318)

2019-03-08 16:42:54 +01:00