Calculating descriptors is a key procedure in the characterization of chemical databases since the chemical space and the analysis derived from it depend on the descriptors used. For example, molecular descriptors are the basis of comparative analysis of the chemical content and diversity of compound databases. Certain type of descriptors (e.g., of pharmaceutical relevance) are also used as basis to filter compounds within a dataset based on whether their descriptors fulfill with specific criteria, such as the empirical Lipinski's Rule. The descriptor calculation process (Figure ) begins with the File Reader node, allowing users to select a file in CSV, SDF, or XLSX format from their computer. Next, the Molecule Type Cast and RDKit From Molecule nodes convert the SMILES column (strings) into various molecular formats, such as Mol2, PDB, SDF, or, in this case, SMILES, and append the data into a table. This conversion is essential, as the subsequent action nodes require molecular formats to perform the calculations. The RDKit Descriptor Calculation node can be configured to compute several key descriptors.