- Given the bug reported in https://github.com/ecrl/graphchem/issues/6, a new method of determine connectivity, using RDKit, is used instead of the previously implemented custom SMILES parser
- The custom parser was neat, but to prevent future bugs/issues, RDKit will handle SMILES -> matrix generation
- GNN now considers nodes and edges
- GNN now utilizes a GRU layer during message passing
- While this tends to increase accuracy, it also greatly increases runtime
- Docstrings/type hinting for all functions, in preparation of full API documentation
- Updated examples