Greg Landrum e21c39dcb3 SubstructLibrary improvements (#4403) ...

* support MolBundles in the SubstructLibrary

* support SubstructMatchParameters in SubstructLibrary

* expose those methods to the python wrapper

* fix non-threadsafe build problem

* be explicit about sorting

* add the option to set the search order

* add example functions for setting the search order

2021-08-24 05:02:41 +02:00

..

CMakeLists.txt

Cleanup some cmake dependencies (#3077)

2020-04-17 14:34:23 +02:00

rdSubstructLibrary.cpp

First entry of the SubstructLibrary module (#1493)

2017-07-19 10:39:42 +02:00

rdSubstructLibrary.h

Fixes #1903 (#1971)

2018-07-25 09:14:17 +02:00

rough_test.py

SubstructLibrary improvements (#4403)

2021-08-24 05:02:41 +02:00

SubstructLibraryWrap.cpp

SubstructLibrary improvements (#4403)

2021-08-24 05:02:41 +02:00