Paolo Tosco 7db3ce1b4b - when allowRGroups and allowOptionalAttachments are true, bonds connecting R groups to the scaffold should match single or aromatic (#6306) ...

- added relevant unit tests

Co-authored-by: Tosco, Paolo <paolo.tosco@novartis.com>

2023-06-17 06:16:38 +02:00

..

testExecs

Unset executable flag

2019-10-10 20:18:43 +09:00

bench.cpp

first pass, using google style

2015-11-14 14:58:11 +01:00

bond-query.cdxml

Unset executable flag

2019-10-10 20:18:43 +09:00

catch_tests.cpp

Fixes #888 (#6018)

2023-01-30 17:18:22 +01:00

CMakeLists.txt

make the catch tests build faster (#5284)

2022-05-17 04:39:33 +02:00

cmd_match.cpp

Run clang-format against cpp (#4358)

2021-10-20 04:25:27 +02:00

list-query.cdxml

Unset executable flag

2019-10-10 20:18:43 +09:00

regress.txt

Unset executable flag

2019-10-10 20:18:43 +09:00

SubstructMatch.cpp

Fixes #888 (#6018)

2023-01-30 17:18:22 +01:00

SubstructMatch.h

Fixes #6211 (#6250)

2023-04-05 19:08:37 +02:00

SubstructUtils.cpp

- when allowRGroups and allowOptionalAttachments are true, bonds connecting R groups to the scaffold should match single or aromatic (#6306)

2023-06-17 06:16:38 +02:00

SubstructUtils.h

- allowRGroups now also includes terminal query atoms matching hydrogen in additional to terminal dummy atoms (#6280)

2023-04-12 06:26:54 +02:00

test1.cpp

Reformat C/C++ code ahead of 2023.03 release (#6295)

2023-04-28 04:42:35 +02:00

ullmann.hpp

Run clang-format against header files (#4143)

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

UnitTestSubstruct.py

Reformat Python code for 2023.03 release (#6294)

2023-04-28 06:53:56 +02:00

vf2.hpp

Run clang-tidy (readability-braces-around-statements) (#4977)

2022-03-10 08:00:10 +01:00