DataMool

DataMool is an open-source suite of tools designed for molecular modeling and cheminformatics, focusing on accelerating machine learning workflows in molecular sciences. The platform includes libraries for molecular processing (Datamol), molecular featurization (Molfeat), medicinal chemistry rule filtering (Medchem), and robust model dataset splitting (Splito)—all with Pythonic APIs and built-in support for parallelization, multiple file formats, and extensibility. DataMool serves ML scientists, chemists, and pharma researchers needing efficient, scalable, and modern tools to analyze, process, and model molecules.