John Mayfield dd475b3677 Fix chirality handling when the chiral atom is the first one in a SMARTS (#6730) ...

* Set _SmilesStart when parsing SMARTS.

* SmartsWriter should also invert first atoms, like SMILES.

* Update test cases now these SMILES match themselves as SMARTS.

* rerun bison

* cleanup a possible repeated define

* When an atom moves from the first to second position winding should flip in SMARTS (i.e. same as SMILES).

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

2023-10-05 06:02:49 +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

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

2023-06-15 05:08:48 +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

Fixes #888 (#6018)

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

SubstructMatch.h

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

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

SubstructUtils.cpp

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

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

SubstructUtils.h

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

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

test1.cpp

Fix chirality handling when the chiral atom is the first one in a SMARTS (#6730)

2023-10-05 06:02:49 +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

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

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