Open cheminformatics toolkits, large-scale chemical databases, and an increase in available computing power have led to significant advancements in the field of cheminformatics in recent years . As a result, large amounts of chemical data can be handled and analysed efficiently, which in turn benefits research fields like chemistry, drug discovery, and material design. Multiple prominent open-source cheminformatics toolkits are available, which include RDKit , Open Babel , Chemistry Development Kit (CDK) , Indigo , and the recently developed Pythonbased Informatics Kit for Analysing CHemical Units (PIKAChU) . A summary of their native programming language, latest version, and licence information is given in Table .