Gareth Jones bed7eb1eb5 Fixed R-group attachment positions in RGD (#5570) ...

* Fixed adding terminal dummy coordinates in replaceCore

* Restore precedence of guess of dummy atoms

* Reverse dummyAtomMap in RDKit::replaceCore

2022-09-20 06:35:13 +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

Molzip: save bond dir when zipping (#5445)

2022-07-26 05:44:47 +02:00

ChemTransforms.cpp

Fixed R-group attachment positions in RGD (#5570)

2022-09-20 06:35:13 +02:00

ChemTransforms.h

a few doxygen comment fixes (#4368)

2021-08-09 04:58:01 +02:00

CMakeLists.txt

make the catch tests build faster (#5284)

2022-05-17 04:39:33 +02:00

MolFragmenter.cpp

fix warnings (#5561)

2022-09-14 06:36:42 +02:00

MolFragmenter.h

MolZip: add atom property labels for mol-zipping (#5446)

2022-07-24 06:26:50 +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