MarioAndWario 643a356e44 Fix Mol block parser by resetting atomic number to 0 for COMPOSITE_OR query atoms (#6349) (#6768) ...

* Fix Mol block parser by resetting atomic number to 0 for COMPOSITE_OR query atoms (#6349)

* Fix fileParsersTest1

* Fix test23MolFileParsing

* Fix testRGroupDecomp

* Fix testSubstructMatch

* Use std::unique_ptr instead of raw pointer

* Add isAtomDummy() to QueryOps.h

* Add `!a->getQuery()->getNegation()`

2024-01-23 17:13:53 +01:00

..

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 #6983 (#6984)

2023-12-16 08:06:11 +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 #6983 (#6984)

2023-12-16 08:06:11 +01:00

SubstructMatch.h

Fixes #6017 (#6825)

2023-10-25 04:57:29 +02:00

SubstructUtils.cpp

Fix Mol block parser by resetting atomic number to 0 for COMPOSITE_OR query atoms (#6349) (#6768)

2024-01-23 17:13:53 +01:00

SubstructUtils.h

Add atom and bond property parameters to substruct matching (#6453)

2023-06-15 05:08:48 +02:00

test1.cpp

atropisomer handling added (#6903)

2023-12-22 04:58:18 +01:00

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

avoid leaking memory in case exceptions are thrown while generating FPs (#6630)

2023-08-15 04:59:14 +02:00