To get started with the tool, users must generate a suitable SDF file that contains a set of chemical compounds of interest. For each compound, additional information can be provided, such as its molecular fingerprint, molecular properties and predictions, or coordinates of a predefined projection. If users do not provide fingerprint data, the system will calculate Morgan Fingerprints [44] by default. Furthermore, users can specify attribution scores at the atom-level that were generated by an XAI method, or any other method, for instance, the Gasteiger Charges . An example of how to create such a file can be found at github.com/jku-vds-lab/cime/tree/main/Examples. The SDF file is highly customizable to user needs (i.e., users can add any information of interest) and it is model-agnostic.