John Mayfield 2553cfce73 Improved handling of SP/TB/OH reording in SMILES/SMARTS. (#6777) ...

* Improved handling of SP/TB/OH reording in SMILES/SMARTS.

- add a getMaxNbors(tag) utility function to avoid repeated logic in multiple places
- tweak getChiralPermutation() for handling implicit/missing ligands (uses -1), allow inverse lookup
- use the tweaked chiral ordering in the reading/writing from SMILES

* clang-format run

* Reviewer requested changes.
- curly braces on all if conditions
- null check raw pointers with precondition.

* Correct additional test case introduced in the last year

2024-10-21 04:55:08 +02:00

150 KiB

Raw Blame History

View Raw