Based on Jin et al. (2018), this implementation aims to condense a molecule ring into a single element. Utilizing the QM9 dataset, a benchmark dataset for molecule prediction, we develop a method to treat rings as 2-cell structures by identifying them through the provided SMILES representations of each molecule.
Here, the elements are the following:
- Nodes: Atoms in the molecule.
- Edges: Bonds between atoms.
- 2-cells: Rings in the molecule.
Additionally, attributes inspired by those used in (Battiloro et al., 2024) are incorporated into the elements, enhancing the representation of the molecule. The attributes are:
- Node: Atom type, atomic number, and chirality.
- Edge: Bond type, conjugation and stereochemistry.
- Rings: Ring size, aromaticity, heteroatoms, saturation, hydrophobicity, electrophilicity, nucleophilicity, and polarity.
This pull request is done under the team formed by: Bertran Miquel Oliver, Manel Gil Sorribes, Alexis Molina