Ric bb3bdb01ea Fix some chirality issues in SMARTS writing/parsing (Issues #2565 & #2568) (#2570) ...

* forward doIsomericSmiles

* added test for #2565

* fix for my snippet

* update test with Greg's comments

* add braces for readability to MolMatchFinalCheckFunctor

* small refactors: abstract label checking, while/size, final check

* merge loops reading order of bonds -- all tests pass

* fix chiral-lead fragments, allow frags w. degree < 3

* add new test, update old

* add test, update old

* fix (inocuous) bug with ranks assignment in MolToSmarts

* start SMARTS with first non-chiral atom

* use smart pointers in test

* reenable doIsomericSmiles

* update patch for #2594

* remove faulty fragments matching

* review tests, remove wrong flip

2019-10-03 15:33:46 +02:00

..

testExecs

initial import

2006-05-06 22:20:08 +00:00

bench.cpp

first pass, using google style

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

bond-query.cdxml

initial import

2006-05-06 22:20:08 +00:00

catch_tests.cpp

Add options for substructure searching (#2254)

2019-02-08 09:10:10 -05:00

CMakeLists.txt

Add options for substructure searching (#2254)

2019-02-08 09:10:10 -05:00

cmd_match.cpp

first pass, using google style

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

list-query.cdxml

initial import

2006-05-06 22:20:08 +00:00

regress.txt

initial import

2006-05-06 22:20:08 +00:00

SubstructMatch.cpp

Fix some chirality issues in SMARTS writing/parsing (Issues #2565 & #2568) (#2570)

2019-10-03 15:33:46 +02:00

SubstructMatch.h

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

SubstructUtils.cpp

fix typo (#2593)

2019-08-09 07:36:04 +02:00

SubstructUtils.h

Add options for substructure searching (#2254)

2019-02-08 09:10:10 -05:00

test1.cpp

Fix some chirality issues in SMARTS writing/parsing (Issues #2565 & #2568) (#2570)

2019-10-03 15:33:46 +02:00

test_list.py

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00

ullmann.hpp

remove exe property from source files

2011-01-13 04:22:56 +00:00

UnitTestSubstruct.py

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00

vf2.hpp

Branch/vf2 optimisations (#2500)

2019-06-30 04:49:24 +02:00