tadhurst-cdd 309ea55d16 Add a timeout protection for CIP calculations (#5772) ...

* Add a timeout protection for CIP calculations

Authored-by: Tad Hurst <tad.hurst@collaborativedrug.com>

* Update Code/GraphMol/CIPLabeler/CIPLabeler.h

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Update Code/GraphMol/CIPLabeler/CIPLabeler.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Update Code/GraphMol/CIPLabeler/catch_tests.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Update Code/GraphMol/CIPLabeler/catch_tests.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Update Code/GraphMol/CIPLabeler/CIPLabeler.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* changes as per PR review by Greg Landrum

* Update Code/GraphMol/CIPLabeler/CIPLabeler.h

Co-authored-by: Ric <ricrogz@users.noreply.github.com>

* Added python wrapper for CIP interation error message

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
Co-authored-by: Ric <ricrogz@users.noreply.github.com>

2022-12-09 05:28:38 +01:00

..

configs

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rules

Add a timeout protection for CIP calculations (#5772)

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Wrap

Add a timeout protection for CIP calculations (#5772)

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catch_tests.cpp

Add a timeout protection for CIP calculations (#5772)

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CIPLabeler.cpp

Add a timeout protection for CIP calculations (#5772)

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CIPLabeler.h

Add a timeout protection for CIP calculations (#5772)

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CIPMol.cpp

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CIPMol.h

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CMakeLists.txt

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Descriptor.h

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Digraph.cpp

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Digraph.h

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Edge.cpp

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Edge.h

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Mancude.cpp

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Mancude.h

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Node.cpp

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Node.h

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Priority.h

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Sort.cpp

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Sort.h

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TooManyNodesException.h

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