mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-03 21:44:30 +08:00
372fbad131
* fix extended boundary issue (3 mols) * clang pass * no change. retrigger CI for failed java test there's a failing java test that seems to be failing by chance rather than by changes, as it depends on rng. this is just to retrigger the CI pipeline to confirm this * no change. retrigger the CI (yet again) * raw strings and removed garbage collector
167 lines
4.8 KiB
Plaintext
167 lines
4.8 KiB
Plaintext
/Code/docs/
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/Code/JavaWrappers/**/*.jar
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/Code/JavaWrappers/gmwrapper/src/*
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/Code/JavaWrappers/gmwrapper/doc/*
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/Code/JavaWrappers/gmwrapper/build/*
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/Code/JavaWrappers/gmwrapper/build-test/*
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/Code/JavaWrappers/csharp_wrapper/swig_csharp/*.cs
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/Code/JavaWrappers/csharp_wrapper/swig_csharp/*.cxx
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/Code/JavaWrappers/csharp_wrapper/swig_csharp/bin
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/Code/JavaWrappers/csharp_wrapper/swig_csharp/obj
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/Code/JavaWrappers/csharp_wrapper/RdkitTests/bin
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/Code/JavaWrappers/csharp_wrapper/RdkitTests/obj
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/Data/Fonts/ComicNeue-*
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/Data/Fonts/OFL.txt
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/vcpkg/*
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#- Eclipse files
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/.project
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/.pydevproject
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/.cproject
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/.settings/
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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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#- VS Code files
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/.vscode
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/.vs
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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/enum.h
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/Code/RDGeneral/export.h
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/Code/RDGeneral/test.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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/External/**/*.tar.gz
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/External/**/*.zip
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/External/AvalonTools/SourceDistribution
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/External/CoordGen/coordgen/
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/External/CoordGen/maeparser/
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/External/Eigen/eigen/
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/External/FreeSASA/freesasa*/
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/External/INCHI-API/INCHI-1-SRC/
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/External/INCHI-API/src/
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/External/java_lib/
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/External/pubchem_shape/pubchem-align3d/
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/External/RingFamilies/RingDecomposerLib/
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/External/YAeHMOP/yaehmop/
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/External/catch/catch/
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/External/rapidjson/rapidjson-*/
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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/blah_molsupplier.sdf
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/Code/GraphMol/FileParsers/test_data/cdk2_stereo.sdf
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/Code/GraphMol/FileParsers/test_data/cdk2_stereo_molsupplier.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_few.sdf_molwriter.sdf
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/Code/GraphMol/FileParsers/test_data/outNCI_few_molsupplier.sdf
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/Code/GraphMol/FileParsers/test_data/outNCI_few_molwriter.sdf
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/Code/GraphMol/FileParsers/test_data/outNCI_few_molwriter.tdt
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/Code/GraphMol/FileParsers/test_data/outNCI_first_200.props.sdf
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/Code/GraphMol/FileParsers/test_data/outNCI_first_200.props_molwriter.sdf
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/Code/GraphMol/FileParsers/test_data/outSmiles.csv
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/Code/GraphMol/FileParsers/test_data/outSmiles_molsupplier.csv
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/Code/GraphMol/FileParsers/test_data/outSmiles_molwriter.csv
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/Code/GraphMol/FileParsers/test_data/testSGroupsSample_V?000.mol
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/Code/GraphMol/FileParsers/test_data/testSubstanceGroupsSample_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/MolDraw2D/Comic_Neue.zip
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/Code/GraphMol/MolTransforms/test_data/github4302_canon.sdf
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/Code/GraphMol/Wrap/test_data/bilastine_trajectory.sdf
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/Code/GraphMol/Wrap/test_data/outMaeWriter.mae
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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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/Data/eht_parms.dat
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/External/pubchem_shape/test_data/bulk.pubchem_out.sdf
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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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/rdkit/fragmentshetero_atom_mutations_fuzzing.csv
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/rdkit/fragmentsnot_changed_during_fuzzing.csv
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/rdkit/hetero_atom_mutations.csv
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/rdkit/not_changed.csv
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/rdkit/similarityMap1_out.svg
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/rdkit/similarityMap1_out*.svg
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/rdkit/github4763.svg
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/Testing/
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# JS distribution or temp files
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Code/MinimalLib/dist
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MAIN_RDKIT_README*
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node_modules
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/.cache
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/Code/GraphMol/MolInteractionFields/Wrap/testData/test4.cube
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/Code/GraphMol/MolInteractionFields/test_data/test3.cube
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/compile_commands.json
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/External/ChemDraw/chemdraw
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/External/AvalonTools/ava-formake-AvalonToolkit*
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