Greg Landrum c060e5de98 New version of AssignStereochemistry (#5442) ...

* bring over some new functionality

* adjust your expectations

* more tests

* additional cleanup and testing

* implement fix from #5407

* more testing

* a bit of optimization

* add the new func to the python wrappers

* cleanup

* findPossible working in the new code
NOTE: the combination of findPossible and cleanIt does not work and needs to be disallowed

* do some cleanup

* better handling of UNKNOWN (not unspecified) atoms and bonds

* update

* backup... we're close

* catch_chirality tests all pass

* all tests pass

* cleanup

* docs and a bit of optimization

* "optimization" which makes things slower... maybe revert this

* we don't need cleanExistingStereo() anymore... get rid of it

* cleanup

* changes in response to review

2022-09-06 12:53:02 +02:00

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