Commit Graph

6 Commits

Author SHA1 Message Date
Paolo Tosco
f66ad7e7c1 Replace awful enum reflection macros with Better Enums (#7913)
* - moved SMILES and RGroupDecomp JSON parsers to their own translation units
- added missing DLL export decorators that had been previously forgotten
- changed the signatures of MolToCXSmiles and updateCXSmilesFieldsFromJSON
to replace enum parameters with the underlying types
- updated ReleaseNotes.md

* make sure cxSmilesFields is only updated if the JSON string contains keys
belonging to the CXSmilesFields enum

* added missing copyright notices

---------

Co-authored-by: ptosco <paolo.tosco@novartis.com>
2024-10-25 08:17:07 +02:00
Gareth Jones
b46fc6e28b RGD with matching on tautomers of core (#6611)
* Support tautomer queries in RGD

* Continuing RGD and tautomer development

* Python and C# tests

* Python and C# tests

* C# test

* Typo fix

* For cire tautomer query update properties instead of full sanitization

* Added query comment

* Code review change

* Support Enumeration of input cores

* Mol enumeration test

* Remove useNormalMatch from RGroupDecomp

* Added comments for handling tautomeric core

* Added comments for handling tautomeric core
2023-08-29 08:50:14 +02:00
Gareth Jones
a383b9e1dd Refactor RGD moving function implementations from header to source files (#5958)
* Create implementations for functions defined in header files

* Fix testRGroupInternals.cpp include

* Add windows dll export to RGroupData

* Fix swig wrappers

* Remove unused RGroupData constructor

* Fix RGD CMakeLists.txt
2023-01-20 15:01:45 +01:00
Greg Landrum
aa336f3faf Get the wrappers working with SWIG 4.0 (#5795)
* extend the allowed valences of the alkali earths
make it possible to have preferred and arbitrary valence states (I thought this already worked)

* backup

* maybe needed

* copy in some swig3 files;
at this point the tests all work

* remove SWIG version lock

* changes in response to review
2022-12-10 07:13:55 +01:00
Brian Kelley
47264fe727 Allow Java to see RGroup labels in the std::map wrapper. (#2681) 2019-10-03 16:52:01 +02:00
Greg Landrum
89439f5520 Expose RGroupDecomposition to SWIG (#2345)
* change to make the SWig builds work on windows

* add the wrapper. Still needs tests

* first rgd java wrapper test, does not pass

* get static builds working on windows
2019-03-13 08:23:23 -04:00