Files
rdkit/Code/GraphMol/ChemReactions/ReactionWriter.cpp
Kollin Trujillo 2e5f7ce80c Support Writing CX Extensions for Reactions (#7838)
* Support writing CX extensions in reactions

* fixed merge conflicts

* wip

* Updated for getCXExtensions

* Refactored and deleted extraneous file.

* Updated function signatures

* Updated some tests

* Removed extraneous include from debugging

* Removed comment in reactionwriter.cpp

* Updated some tests with expected strings

* Updated to add logging for linknodes and substance group hierarchies

* Addressed some issues

* updated tests

* Addressed Greg's comments

* Updated for recommendations

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Co-authored-by: Rachel Walker <rachel.walker@schrodinger.com>
Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
2024-10-24 19:31:04 +02:00

9.8 KiB