Gareth Jones ec5a172886 R group symmetry (#3565) ...

* Exploration

* Initial work on GA fro Rgroup Symmetry

* GA for rgroup decomp and fingerprint rgroup symmetry scoring

* Continuing development

* Exploration

* Initial work on GA fro Rgroup Symmetry

* GA for rgroup decomp and fingerprint rgroup symmetry scoring

* Continuing development

* Further development

* Continued tweaks

* Function rename

* Continued tweaks

* Bug fix for variance calculation

* Copyright notices. Remove Eigen dependency. RdKit logging.  Clock fix.

* Changes to fix build failures

* Fixes for Windows dynamic DLL build

* Included GA export.h file

* Fixed RGroupDecomp CMakeLists.txt

* Notebooks working, GGroup labelling bug fixed

* Fix windows build.  More options for example GA program

* More bugs found and tests adjusted

* Fixed Python rgroup test

* Trivial change to trigger CI

* OSX java and windows build fixes

* Windows DLL fix

* Fix segmentation error

* proposed change

* Possible fix for segmentation fault

* CR fixes

* CR fixes

* CR fixes

* Recreates molecules from rgroups where possible

Co-authored-by: greg landrum <greg.landrum@gmail.com>
Co-authored-by: Brian Kelley <fustigator@gmail.com>

2021-01-05 09:27:33 -05:00

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