Ric d033aee043 Optionally forward Enhanced Stereo Group ids (#6560) ...

* add id members to StereoGroup class

* add optional read id argument to StereoGroup constructors

* add functions forward Stereo Group Ids and assign the missing ones

* update ops updating stereogroups to forward read id

* update CX Smiles to parse/write stereogroup ids

* Add test cases for stereo group id forwarding/canonicalization

* update mol block (V3K only) to parse/write stereogroup ids

* update pickling to parse/write stereogroup ids

* update cdxml parser to store stereogroup ids

* update mol interchange to parse/write stereogroup ids

* update draw code with new stere group ids

* update test

* add some tests

* Update Code/GraphMol/Wrap/rdmolfiles.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Update Code/GraphMol/Wrap/rdmolfiles.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Update Code/GraphMol/Canon.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Update Code/GraphMol/SmilesParse/CXSmilesOps.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* review

---------

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

2023-07-27 18:53:40 +02:00

36 KiB

Raw Blame History

View Raw