Soft matter spans materials science applications in cosmetics, 1-3 pharmaceuticals 4-7 and water decontamination 8 among many others. Advances in synthetic chemistry and formulation science have lead to the development of complex, bespoke soft matter architectures while ever-increasing computational power and simulation techniques have opened up the study of a broad range of such systems in silico. An understanding of the interplay of molecular structure, conformational dynamics and intermolecular interactions of the constituent molecules is required to build up generalisable structure-property relationships to in turn support the rational design of new functional soft matter materials with PySoftK.