rdkit

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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

Pairlist.h

Run clang-format against header files (#4143 )

2021-06-08 07:57:51 +02:00

Rule1a.cpp

Fixes #4996 and #4998 (#5001 )

2022-02-12 04:18:17 +01:00

Rule1a.h

Run clang-format against header files (#4143 )

2021-06-08 07:57:51 +02:00

Rule1b.cpp

Run clang-format against cpp (#4358 )