Yakov Pechersky c25abde7cf Include macrocycles in atropisomer calculation by not sanitizing them away (#7291) ...

* Include macrocycles in atropisomer calculation

Previously, atropisomeric bonds were sanitized away if they were part of a "ring bond", which happens in macrocyclic systems.
None of the existing test cases fail if that sanitization check is removed.
The sanitization step is removed to support biaryls that are part of a larger macrocyclic system.
A set of test cases is included that cover potential macrocyclic atropisomeric systems

* Remove unmentioned files

* Keep ring check, and narrow it to when bond is in as many rings as atoms

* exclude atropisomer bonds if in rings < 8 atoms

Co-authored-by: tadhurst-cdd <112502803+tadhurst-cdd@users.noreply.github.com>

* Clarify macrocycle behavior in RDKit book

* fix typo

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Co-authored-by: tadhurst-cdd <112502803+tadhurst-cdd@users.noreply.github.com>

2024-04-09 06:05:25 +02:00

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