Files
rdkit/Code/GraphMol/QueryOps.cpp
Jonathan Bisson eec44e4171 Support additional generic groups (#6570)
* Add search groups (#32)

Tracker story: 184574393 - Support additional query features [1]

All the special groups and atom from the Ketcher extended table are now supported in RDKit. The newley added ones include:
ABH, ACH, AEH, AHH, ALH, AOH, ARH, AYH, CAH, CBH, CEH, CHH, CXH, CTH, G, G*, GH, GH*, R, and the atom query types D, T, H+., and Pol

* Fix tests

Remove Marvin specific code

* Fix windows build

* Fix windows build

* Remove atom matches

* Remove test

* Fix doc

* Update Code/GraphMol/GenericGroups/GenericGroups.h

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Update Code/GraphMol/GenericGroups/GenericGroups.h

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Update Code/GraphMol/GenericGroups/GenericGroups.h

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Update Code/GraphMol/GenericGroups/GenericGroups.h

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Update Code/GraphMol/GenericGroups/GenericGroups.h

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Update Code/GraphMol/GenericGroups/GenericGroups.h

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Update Code/GraphMol/GenericGroups/GenericGroups.h

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Update Code/GraphMol/GenericGroups/generic_tests.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Update Code/GraphMol/GenericGroups/generic_tests.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Update Code/GraphMol/GenericGroups/GenericGroups.h

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Added test for groups added manually to a query
as per PR review suggestion

* stop reading generic groups as atomnull queries

---------

Co-authored-by: tadhurst-cdd <112502803+tadhurst-cdd@users.noreply.github.com>
Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
Co-authored-by: Tad Hurst <tad.hurst@collaborativedrug.com>
2023-08-10 06:36:38 +02:00

36 KiB