Greg Landrum 85608555fe add ROMol::atomNeighbors() and ROMol::atomBonds() (#4573) ...

* add ROMol::atomBonds() and ROMol::atomNeighbors() methods

* remove some warnings

* start using the new code

* add default for those template params

* some more applications

* get the SWIG builds working

* get rid of extraneous ref

* remove extraneous comments

2021-10-02 07:28:24 +02:00

..

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

Cleanup some problems found during an ASAN build (#4054)

2021-04-21 10:22:04 -04:00

ChemTransforms.cpp

add ROMol::atomNeighbors() and ROMol::atomBonds() (#4573)

2021-10-02 07:28:24 +02:00

ChemTransforms.h

a few doxygen comment fixes (#4368)

2021-08-09 04:58:01 +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

Cleanup some problems found during an ASAN build (#4054)

2021-04-21 10:22:04 -04:00

MolFragmenter.h

- removed spurious dllexport on enums (#4353)

2021-07-27 18:06:51 +02:00

testChemTransforms.cpp

RGD - a fix for the cubane issue (single target atom matches 2 user R group attachments) (#4002)

2021-05-23 15:16:03 -04:00