/Code/docs/ /Code/JavaWrappers/**/*.jar /Code/JavaWrappers/gmwrapper/src/* /Code/JavaWrappers/gmwrapper/doc/* /Code/JavaWrappers/gmwrapper/build/* /Code/JavaWrappers/gmwrapper/build-test/* /Code/JavaWrappers/csharp_wrapper/swig_csharp/*.cs /Code/JavaWrappers/csharp_wrapper/swig_csharp/*.cxx /Code/JavaWrappers/csharp_wrapper/swig_csharp/bin /Code/JavaWrappers/csharp_wrapper/swig_csharp/obj /Code/JavaWrappers/csharp_wrapper/RdkitTests/bin /Code/JavaWrappers/csharp_wrapper/RdkitTests/obj /Data/Fonts/ComicNeue-* /Data/Fonts/OFL.txt /vcpkg/* #- Eclipse files /.project /.pydevproject /.cproject /.settings/ #- CLion files /cmake-build-* #- IDEA files /.idea #- VS Code files /.vscode /.vs #- Binary files __pycache__/ *.so *.pyc /lib/ *.pyd #- autosaves and backups *~ #- Files created during build phase /build*/ /Docs/Book/_build*/ /Code/RDBoost/test.h /Code/RDGeneral/RDConfig.h /Code/RDGeneral/enum.h /Code/RDGeneral/export.h /Code/RDGeneral/test.h /Code/RDGeneral/versions.h /Code/RDGeneral/versions.cpp /Code/GraphMol/SLNParse/lex.yysln.cpp /Code/GraphMol/SLNParse/sln.tab.cpp /Code/GraphMol/SLNParse/sln.tab.hpp /Code/GraphMol/SmilesParse/lex.yysmarts.cpp /Code/GraphMol/SmilesParse/lex.yysmiles.cpp /Code/GraphMol/SmilesParse/smarts.tab.cpp /Code/GraphMol/SmilesParse/smarts.tab.hpp /Code/GraphMol/SmilesParse/smiles.tab.cpp /Code/GraphMol/SmilesParse/smiles.tab.hpp /External/**/*.tar.gz /External/**/*.zip /External/AvalonTools/SourceDistribution /External/CoordGen/coordgen/ /External/CoordGen/maeparser/ /External/Eigen/eigen/ /External/FreeSASA/freesasa*/ /External/INCHI-API/INCHI-1-SRC/ /External/INCHI-API/src/ /External/java_lib/ /External/pubchem_shape/pubchem-align3d/ /External/RingFamilies/RingDecomposerLib/ /External/YAeHMOP/yaehmop/ /External/catch/catch/ /External/rapidjson/rapidjson-*/ /rdkit/RDPaths.py /rdkit/Chem/inchi.py #- Files created during tests /Code/ForceField/MMFF/test_data/MMFF94_dative_min.sdf /Code/ForceField/MMFF/test_data/MMFF94_dative_min_from_SMILES.sdf /Code/ForceField/MMFF/test_data/MMFF94_hypervalent_min.sdf /Code/ForceField/MMFF/test_data/MMFF94_hypervalent_min_from_SMILES.sdf /Code/ForceField/MMFF/test_data/MMFF94_reference.log /Code/ForceField/MMFF/test_data/MMFF94s_reference.log /Code/ForceField/MMFF/test_data/testMMFFForceField.log /Code/GraphMol/Depictor/test_data/cis_trans_cpp.out.sdf /Code/GraphMol/Depictor/test_data/collisions.out.sdf /Code/GraphMol/Depictor/test_data/first_200.out.sdf /Code/GraphMol/Depictor/test_data/test1.out.sdf /Code/GraphMol/Depictor/test_data/constrainedCoords.out.sdf /Code/GraphMol/FileParsers/test_data/blah.sdf /Code/GraphMol/FileParsers/test_data/blah_molsupplier.sdf /Code/GraphMol/FileParsers/test_data/cdk2_stereo.sdf /Code/GraphMol/FileParsers/test_data/cdk2_stereo_molsupplier.sdf /Code/GraphMol/FileParsers/test_data/outNCI_few.sdf /Code/GraphMol/FileParsers/test_data/outNCI_few.tdt /Code/GraphMol/FileParsers/test_data/outNCI_few.sdf_molwriter.sdf /Code/GraphMol/FileParsers/test_data/outNCI_few_molsupplier.sdf /Code/GraphMol/FileParsers/test_data/outNCI_few_molwriter.sdf /Code/GraphMol/FileParsers/test_data/outNCI_few_molwriter.tdt /Code/GraphMol/FileParsers/test_data/outNCI_first_200.props.sdf /Code/GraphMol/FileParsers/test_data/outNCI_first_200.props_molwriter.sdf /Code/GraphMol/FileParsers/test_data/outSmiles.csv /Code/GraphMol/FileParsers/test_data/outSmiles_molsupplier.csv /Code/GraphMol/FileParsers/test_data/outSmiles_molwriter.csv /Code/GraphMol/FileParsers/test_data/testSGroupsSample_V?000.mol /Code/GraphMol/FileParsers/test_data/testSubstanceGroupsSample_V?000.mol /Code/GraphMol/ForceFieldHelpers/UFF/test_data/Issue62.sdf /Code/GraphMol/MolAlign/test_data/ref_e2_pyCrippenO3A.sdf /Code/GraphMol/MolDraw2D/Comic_Neue.zip /Code/GraphMol/MolTransforms/test_data/github4302_canon.sdf /Code/GraphMol/Wrap/test_data/bilastine_trajectory.sdf /Code/GraphMol/Wrap/test_data/outMaeWriter.mae /Code/GraphMol/Wrap/test_data/outNCI_few.sdf /Code/GraphMol/Wrap/test_data/outSmiles.txt /Code/GraphMol/test_data/bilastine_trajectory.sdf /Code/GraphMol/test_data/prop.pkl /Data/eht_parms.dat /External/pubchem_shape/test_data/bulk.pubchem_out.sdf /Projects/DbCLI/testData/bzr/ /rdkit/sping/tests/testallps.ps /rdkit/ML/Data/test_data/testgeneral.dat.pkl /rdkit/ML/Data/test_data/testquant.qdat.pkl .DS_Store /rdkit/fragmentshetero_atom_mutations_fuzzing.csv /rdkit/fragmentsnot_changed_during_fuzzing.csv /rdkit/hetero_atom_mutations.csv /rdkit/not_changed.csv /rdkit/similarityMap1_out.svg /rdkit/similarityMap1_out*.svg /rdkit/github4763.svg /Testing/ # JS distribution or temp files Code/MinimalLib/dist MAIN_RDKIT_README* node_modules /.cache /Code/GraphMol/MolInteractionFields/Wrap/testData/test4.cube /Code/GraphMol/MolInteractionFields/test_data/test3.cube /compile_commands.json /External/ChemDraw/chemdraw /External/AvalonTools/ava-formake-AvalonToolkit*