Category A (in Table ) -Molecular encodings are an abstraction of compounds, and ideally, are expected to represent all the properties of the compound so this can be used in various cheminformatic computations (e.g., high throughput screening) without any loss of chemical and structural information. These machine-readable compound formats are used extensively in machine learning and AI-driven drug discovery . We have explored four molecular encodings and empirically evaluated which of them worked well for this dataset.