rdkit/Code/GraphMol/GeneralizedSubstruct/Wrap/CMakeLists.txt at master - rdkit - Gitea: Git with a cup of tea

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Greg Landrum e944b8e9cb Add support for generalized substructure searching (#6443 )

* bring over XQMol.h

* bring XQMol over for a separate PR

* backup... need to move these files

* refactor

* substruct

* oops

* testing basics

* basic tests

* more test

* more testing

* add empty() method to MolBundle

* easy creation of ExtendedQueryMols

* SRU test

* reorg

* the MolEnumerator should clear out residual reaction properties

* support to/from JSON

* cleanup

* first past at python wrappers
put the new code in a namespace

* less stupid names
more tests

* undo some unnecessary changes

* remove compiler warning

* release GIL during hasSubstructMatch too

* support adjustQueryProperties

* support toggling which operations apply

Fix the tautomer tests to include a molecule which actually requires the tautomer matching

2023-06-22 10:54:35 +02:00

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294 B

CMake

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 rdkit_python_extension(rdGeneralizedSubstruct
                        rdGeneralizedSubstruct.cpp
                        DEST Chem
                        LINK_LIBRARIES GeneralizedSubstruct
 GraphMol )
 add_pytest(pyGeneralizedSubstruct ${CMAKE_CURRENT_SOURCE_DIR}/testGeneralizedSubstruct.py)