Commit Graph

3 Commits

Author SHA1 Message Date
Ric
8dd2ce446c Address issue #2890 (#3015)
* add fix

* add tests
2020-03-21 14:01:54 +01:00
wvandertoorn
005688c157 phosphine&arsine chirality support isAtomPotentialChiralCenter() (#3018)
- Add tests for phosphine and arsine chirality
- Add support to isAtomPotentialChiralCenter()
  Accept both 2 (implicit H), 3 and 4 coordinate P and As atoms as potential
chiral centers
2020-03-21 04:59:16 +01:00
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