mirror of
https://github.com/rdkit/rdkit.git
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d26d4b076e
* Implementation of SGroups * remove sample files test * update gitignore with test outputs * fix RevisionModifier * re-enable tests * backup commit; things seem to work so far * some refactoring; obvious s group tests pass now * more refactoring * everything now out of the public API * not sure why this was still in there * rename functions; all tests now pass * remove getNextFreeSGroupId; readd comment in copy SGroups * clang-format * squash-merge current master * squash merge master * Address comments on PR - Update to current master. - Move SGroup parse time checks to SGroupChecks namespace. - Store SGroups in ROMOl as vector<SGroups>. - SGroup methods return referenes instead of pointers. - Use atom/bond/sgroup indexes for properties instead of pointers. - Have SGroups inherit from RDProps; move properties to RDProps. - Remove trivial/unused methods. - Add a link to the SD specification atop SGroup.h
106 lines
2.8 KiB
Plaintext
106 lines
2.8 KiB
Plaintext
/Code/docs/
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/Code/JavaWrappers/gmwrapper/src/*
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/Code/JavaWrappers/gmwrapper/doc/*
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#- Eclipse files
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/.project
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/.pydevproject
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#- CLion files
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/cmake-build-*
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#- IDEA files
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/.idea
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#- Binary files
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__pycache__/
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*.so
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*.pyc
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/lib/
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*.pyd
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#- autosaves and backups
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*~
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#- Files created during build phase
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/build*/
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/Docs/Book/_build*/
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/Code/RDBoost/test.h
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/Code/RDGeneral/RDConfig.h
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/Code/RDGeneral/export.h
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/Code/RDGeneral/versions.h
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/Code/RDGeneral/versions.cpp
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/Code/GraphMol/SLNParse/lex.yysln.cpp
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/Code/GraphMol/SLNParse/sln.tab.cpp
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/Code/GraphMol/SLNParse/sln.tab.hpp
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/Code/GraphMol/SmilesParse/lex.yysmarts.cpp
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/Code/GraphMol/SmilesParse/lex.yysmiles.cpp
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/Code/GraphMol/SmilesParse/smarts.tab.cpp
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/Code/GraphMol/SmilesParse/smarts.tab.hpp
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/Code/GraphMol/SmilesParse/smiles.tab.cpp
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/Code/GraphMol/SmilesParse/smiles.tab.hpp
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/Data/templates.mae
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/External/catch/catch/
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/External/CoordGen/coordgen/
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/External/CoordGen/maeparser/
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/External/CoordGen/maeparser-v*.tar.gz
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/External/CoordGen/coordgenlibs-v*.tar.gz
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/External/FreeSASA/freesasa-2.0.1/
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/External/FreeSASA/master.tar.gz
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/External/INCHI-API/INCHI-1-SRC.zip
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/External/INCHI-API/INCHI-1-SRC/
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/External/INCHI-API/src/
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/External/rapidjson-1.1.0.tar.gz
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/External/rapidjson-1.1.0/
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/rdkit/RDPaths.py
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/rdkit/Chem/inchi.py
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#- Files created during tests
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/Code/ForceField/MMFF/test_data/MMFF94_dative_min.sdf
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/Code/ForceField/MMFF/test_data/MMFF94_dative_min_from_SMILES.sdf
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/Code/ForceField/MMFF/test_data/MMFF94_hypervalent_min.sdf
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/Code/ForceField/MMFF/test_data/MMFF94_hypervalent_min_from_SMILES.sdf
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/Code/ForceField/MMFF/test_data/MMFF94_reference.log
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/Code/ForceField/MMFF/test_data/MMFF94s_reference.log
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/Code/ForceField/MMFF/test_data/testMMFFForceField.log
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/Code/GraphMol/Depictor/test_data/cis_trans_cpp.out.sdf
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/Code/GraphMol/Depictor/test_data/collisions.out.sdf
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/Code/GraphMol/Depictor/test_data/first_200.out.sdf
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/Code/GraphMol/Depictor/test_data/test1.out.sdf
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/Code/GraphMol/Depictor/test_data/constrainedCoords.out.sdf
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/Code/GraphMol/FileParsers/test_data/blah.sdf
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/Code/GraphMol/FileParsers/test_data/cdk2_stereo.sdf
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/Code/GraphMol/FileParsers/test_data/outNCI_few.sdf
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/Code/GraphMol/FileParsers/test_data/outNCI_few.tdt
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/Code/GraphMol/FileParsers/test_data/outNCI_first_200.props.sdf
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/Code/GraphMol/FileParsers/test_data/outSmiles.csv
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/Code/GraphMol/FileParsers/test_data/testSGroupsSample_V?000.mol
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/Code/GraphMol/ForceFieldHelpers/UFF/test_data/Issue62.sdf
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/Code/GraphMol/MolAlign/test_data/ref_e2_pyCrippenO3A.sdf
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/Code/GraphMol/Wrap/test_data/bilastine_trajectory.sdf
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/Code/GraphMol/Wrap/test_data/outNCI_few.sdf
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/Code/GraphMol/Wrap/test_data/outSmiles.txt
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/Code/GraphMol/test_data/bilastine_trajectory.sdf
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/Code/GraphMol/test_data/prop.pkl
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/Projects/DbCLI/testData/bzr/
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/rdkit/sping/tests/testallps.ps
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/rdkit/ML/Data/test_data/testgeneral.dat.pkl
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/rdkit/ML/Data/test_data/testquant.qdat.pkl
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.DS_Store
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