AutoREACTER-LibraryValidator Toolkit

This repository validates and populates functional_groups_library.py and reaction_library.py for the https://github.com/NanoCIPHER-Lab/AutoREACTER project.

It provides a controlled environment to test SMARTS patterns, reaction definitions, and atom mapping logic before integration into the main engine.

The toolkit ensures:

• Functional group SMARTS are syntactically valid
• Reaction SMARTS parse correctly in RDKit
• All atoms are properly mapped
• Substructure matching behaves as expected

This repository does not perform polymer simulations — it is strictly a library validation layer.

How to Contribute

1. Add your new functional groups and/or reactions to functional_groups_library.py and/or reaction_library.py.
2. Run the provided notebook to validate and generate the updated files.
3. Run AutoREACTER and verify that the reaction works with the relevant monomers.
4. If AutoREACTER encounters an issue or error, open an issue at:
   https://github.com/NanoCIPHER-Lab/AutoREACTER
5. If the reaction runs successfully, open an issue in the same repository and attach all validated files. Including simulation files (e.g., LAMMPS input/output) is strongly encouraged.

https://colab.research.google.com/drive/1DEfe_0sZL604LmEGahb5vuUhEtSBu7-v?usp=sharing

We will review submissions and integrate approved functional groups and/or reactions into the main library.