Greg Landrum 4bbbc6611d Add a CXSMILES option to the MolHash (#5058) ...

* Nonchiral atoms should be removed from StereoGroups

This fixes a bug where atoms which have no chirality were left in StereoGroups

In order to make this work, ROMol::setStereoGroups() needed to be made public.
That shouldn't be a problem since it doesn't change connectivity.

* support CXSmiles extensions in the hashes

* initial tests for that

* some cleanup

* copyright header cleanup

* minor refactoring

* call out the changes in the release notes

* extension and more testing

* add python wrappers

2022-03-03 16:00:38 +01:00

5.6 KiB

Raw Permalink Blame History

View Raw