Table 17 Comparison of Molecular Descriptor Sets.
Descriptor Set | Number of Descriptors | Computational Complexity | Interpretability | Predictive Accuracy |
|---|---|---|---|---|
Our Degree-Based Topological Indices | \(\sim\)9 | Low | High | Comparable |
RDKit | Hundreds | Medium | Medium | Good |
Mordred | \(\sim\)1800 | High | Low–Medium | Good |
alvaDesc | Several Hundred | Medium–High | Medium | Good |
