mirror of
https://github.com/rdkit/rdkit.git
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de499c2ef8
* Support more formats and add new method returning deleted fragments * Reduce number of changes and make more visible what has really changed * Add 'UnitTestSaltRemover' and perform changes suggested by review * Add support for 'smi' file * Improve doctest regarding new functionality * Following suggestions made by collaborator * Be consistent with 'ValueError' and add an example without tuple destructuring
80 lines
2.2 KiB
Plaintext
80 lines
2.2 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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#- 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/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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/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/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/ML/Data/test_data/testgeneral.dat.pkl
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/rdkit/ML/Data/test_data/testquant.qdat.pkl
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