12 Commits

Author SHA1 Message Date
Greg Landrum
da6cd73168 Run clang-format across everything (#7849)
* run clang-format-18 across Code/*.cpp and Code/*.h

* run clang-format-18 across External
2024-09-26 13:39:02 +02:00
Ric
5063bc1477 Fixes #7246 (#7247)
* add a test

* fix parsing empty sgroup fields
2024-03-16 07:37:16 +01:00
Greg Landrum
7ba3be0597 Fixes #5923 (#7039) 2024-01-19 18:43:30 +01:00
Greg Landrum
2957ab4576 switch to catch2 v3 (#6898)
* switch to catch2 v3
Fixes #6894

* fix a couple of problems noticed in the CI builds

* more warning cleanup

* changes in response to review
2023-11-15 06:45:42 +01:00
Ric
5d2f167bfe Addresses #4434 (#4435)
* add index property to v2000 sgroups

* add a simple test

* update old test
2021-08-24 05:10:06 +02:00
Greg Landrum
ab2fc55292 add methods to allow the following properties from SubstanceGroups to be cleared: (#3547)
- Brackets
- CStates
- AttachPoints
2020-11-03 12:02:25 -05:00
Greg Landrum
c7e7614568 Fix #3312 (#3313)
* additional testing: ensure we can delete SubstanceGroups

* fixes #3312

* stupid test mistake

* Fixes #3315
2020-08-01 04:36:34 +02:00
Greg Landrum
95613b6279 Allow SubstanceGroups to survive molecule edits (#3170)
* Progress on #3168

* Fixes #3167

* Fixes #3169

* deal with CBONDS too

* test PATOMS

* Fixes #3175

* a bit of code simplification and test updates

still needs more testing

* more testing

* handle s-group hierarchy
also a couple of other changes in response to the review

* add forgotten test file

* changes in response to review
2020-05-19 17:35:08 +02:00
intrigus-lgtm
86dbb1a36e Remove unnecessary braces. Fix #3135 (#3146)
Co-authored-by: intrigus <abc123zeus@live.de>
2020-05-09 04:41:46 +02:00
Greg Landrum
abadada1a2 Parse and handle the stereoCare or STBOX flags in CTABs (#2917)
* get fileparsers catch tests building faster
should use this same approach across all of the catch2 tests

* Fixes #2916

* support parsing of STBOX for atoms and bonds in v3K mol files
add molStereoCare to common_properties

STBOX is translated to the molStereoCare property

* add stereocare support to adjustQueryProperties
make building the catch2 tests faster for the GraphMol package

* copy in AdjustQueryParameters JSON parsing from adapter.cpp
(That still needs to be ported to use the new code)

* get the cartridge using the new parsing code

* update test to reflect new parser behavior

* add a v2000 test

* changes in response to review
2020-02-03 15:55:57 -05:00
Greg Landrum
5a79190261 rename SGroup -> SubstanceGroup (#2375)
We leave the names of the bit connected with Mol files as SGroups, since that is
appropriate there, but the more generic pieces are renamed
2019-03-30 14:53:24 -04:00
Ric
d26d4b076e Support for parsing/writing SGroups in SD Mol files. (#2138)
* Implementation of SGroups

* remove sample files test

* update gitignore with test outputs

* fix RevisionModifier

* re-enable tests

* backup commit; things seem to work so far

* some refactoring; obvious s group tests pass now

* more refactoring

* everything now out of the public API

* not sure why this was still in there

* rename functions; all tests now pass

* remove getNextFreeSGroupId; readd comment in copy SGroups

* clang-format

* squash-merge current master

* squash merge master

* Address comments on PR

- Update to current master.
- Move SGroup parse time checks to SGroupChecks namespace.
- Store SGroups in ROMOl as vector<SGroups>.
- SGroup methods return referenes instead of pointers.
- Use atom/bond/sgroup indexes for properties instead of pointers.
- Have SGroups inherit from RDProps; move properties to RDProps.
- Remove trivial/unused methods.
- Add a link to the SD specification atop SGroup.h
2019-01-22 15:42:27 +01:00