Greg Landrum a9477d2694 Modernization of some substructure code (#8450) ...

* use std::span for substruct match callbacks

This removes a copy from every evaluation of potential matches

* some cleanup/modernization

* some modernization

* deprecate chiralAtomCompat

* small optimization

* remove naked pointers

* improve new_timings.py script

* changes suggested in review

* response to review

* response to review

2025-05-12 06:33:25 +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

Modernization of some substructure code (#8450)

2025-05-12 06:33:25 +02:00

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

Modernization of some substructure code (#8450)

2025-05-12 06:33:25 +02:00

SubstructMatch.h

Modernization of some substructure code (#8450)

2025-05-12 06:33:25 +02:00

SubstructUtils.cpp

Modernization of some substructure code (#8450)

2025-05-12 06:33:25 +02:00

SubstructUtils.h

Modernization of some substructure code (#8450)

2025-05-12 06:33:25 +02:00

test1.cpp

Moving towards getting all tests to pass when using the new stereo code (#8409)

2025-04-15 14:00:32 +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

Fixes #7685 (#7864)

2024-09-29 05:23:24 +02:00