mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
ca41fa5bfd
* Parsing SCSR * add scsrol to mol * removed bad include file * loosen distGeom test slightly * add wrap test for SCSRMol * Add test for scsr in python * tests added for scsr and strict parsing removed * remove extra stuff * More fully specified use of SCSRMol for PR CI build * Added flags for SCSR expansion to not include any leaving groups * Added MolFromScsrParams to Wrap for python * added SCSRMol destructor * Added two tests for RNA macromols, and fixed a bug they revealed * Added new tests abd expected files * changes as per PR review * SCSR Chnages for leaving groups * fixed testScsr.py * hydrogen bond treatment * in SCSR expand, allow Hbond to be autoatically detected * changes as per code review * Adding new test file * chages for SCSR contructors, destructors for CI build * fixed pyton for SCSR hydrogen bond modes, and added tests * Added new test files * fixed edge case for SCSR * fix checksum for inchi * consistent capitalization of SCSR throughout * switch to enum class * make things shorter * simplify * get rid of the ATTCHORD class * New section for SCSR in RDKit_book * addeed section to RDKit_Book * SCSRMol is no longer exposed in Python * fix leak in MolFromSCSRFile() light refactoring * expose MolFromSCSRFile() to python make the MolFromSCSR functions work with default args a bit more testing * removed C++ access to SCSRMol * CXMsiles now ouputs hbonds, fix to template matching, and a few other things * Addl fix for bad aromaticity in Hbond rings * Test files needed * Test files needed * try to fix a CI build errors * CI error fix * Added missing test file * CMake version - for CI build * remove full file compoarison from macromol test file * accidental change to debug restored to release * Code review changes * As per PR review --------- Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
89 lines
3.2 KiB
CMake
89 lines
3.2 KiB
CMake
remove_definitions(-DRDKIT_GRAPHMOL_BUILD)
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rdkit_python_extension(rdchem
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rdchem.cpp Table.cpp Atom.cpp Bond.cpp Mol.cpp
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Conformer.cpp RingInfo.cpp EditableMol.cpp MonomerInfo.cpp
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ResonanceMolSupplier.cpp MolBundle.cpp StereoGroup.cpp SubstanceGroup.cpp
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Chirality.cpp
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DEST Chem
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LINK_LIBRARIES
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SmilesParse ChemTransforms SubstructMatch GraphMol
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MarvinParser)
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rdkit_python_extension(rdmolops
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rdmolops.cpp MolOps.cpp
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ChiralityOps.cpp
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DEST Chem
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LINK_LIBRARIES
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ChemReactions Depictor
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FileParsers SubstructMatch Fingerprints ChemTransforms
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Subgraphs SmilesParse MolTransforms GraphMol)
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rdkit_python_extension(rdqueries
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rdqueries.cpp Queries.cpp
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DEST Chem
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LINK_LIBRARIES
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GraphMol)
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if(RDK_BUILD_MAEPARSER_SUPPORT)
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set (maesupplier MaeMolSupplier.cpp MaeWriter.cpp)
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include_directories(${maeparser_INCLUDE_DIRS})
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endif()
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if(RDK_BUILD_COMPRESSED_SUPPLIERS)
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set(compressedsupplier CompressedSDMolSupplier.cpp)
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endif()
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set(rdmolfiles_sources rdmolfiles.cpp
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ForwardSDMolSupplier.cpp ${maesupplier}
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SDMolSupplier.cpp TDTMolSupplier.cpp ${compressedsupplier}
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SmilesMolSupplier.cpp SmilesWriter.cpp SDWriter.cpp
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TDTWriter.cpp
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PDBWriter.cpp
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MultithreadedSmilesMolSupplier.cpp
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MultithreadedSDMolSupplier.cpp)
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rdkit_python_extension(rdmolfiles
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${rdmolfiles_sources}
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DEST Chem
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LINK_LIBRARIES SubstructMatch
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SmilesParse FileParsers GraphMol
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MarvinParser
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RDGeometryLib RDGeneral RDBoost)
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rdkit_python_extension(rdtrajectory
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Trajectory.cpp rdTrajectory.cpp
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DEST Chem
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LINK_LIBRARIES Trajectory RDGeometryLib RDGeneral RDBoost GraphMol)
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if(RDK_BUILD_COMPRESSED_SUPPLIERS)
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set_target_properties(rdmolfiles PROPERTIES DEFINE_SYMBOL SUPPORT_COMPRESSED_SUPPLIERS)
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endif(RDK_BUILD_COMPRESSED_SUPPLIERS)
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add_pytest(pyGraphMolWrap
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${CMAKE_CURRENT_SOURCE_DIR}/rough_test.py)
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add_pytest(pyTestConformerWrap
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${CMAKE_CURRENT_SOURCE_DIR}/testConformer.py)
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add_pytest(pyTestTrajectory
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${CMAKE_CURRENT_SOURCE_DIR}/testTrajectory.py)
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add_pytest(pyTestSGroups
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${CMAKE_CURRENT_SOURCE_DIR}/testSGroups.py)
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add_pytest(pyTestSCSR
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${CMAKE_CURRENT_SOURCE_DIR}/testSCSR.py)
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if (RDK_TEST_MULTITHREADED)
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add_pytest(pyTestThreads
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${CMAKE_CURRENT_SOURCE_DIR}/testThreads.py)
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add_pytest(pyTestMultithreadedMolSupplier
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${CMAKE_CURRENT_SOURCE_DIR}/testMultithreadedMolSupplier.py)
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endif (RDK_TEST_MULTITHREADED)
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add_pytest(pyTestPropertyLists
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${CMAKE_CURRENT_SOURCE_DIR}/testPropertyLists.py)
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add_pytest(pyCDXMLTest
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${CMAKE_CURRENT_SOURCE_DIR}/test_cdxml.py)
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