Commit Graph

3 Commits

Author SHA1 Message Date
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