We do have a lot of different molecular file format, from simple line notations like SMILES to cartesian coordinates (.xyz) to .trexio designed to store wave function parameters, matrix elements, and other data for quantum chemistry calculations. We also have tools like Openbabel for exchange between formats. However, the needs of chemistry are ever evolving and the needs for input for AI/ML, and quantum computing are likely to have an impact.
A one-day conference on Chemical Structure Representations will bring together researchers from academia, industry, and software development to explore how we encode, interpret, and leverage molecular structures in modern chemical science. From classical line notations and connection tables to graph neural networks, learned embeddings, and foundation models, the meeting will examine how representation choices shape prediction, design, synthesis planning, data integration, and regulatory communication.
Registrations are being kept open because of Easter disruptions etc.
You can still register here https://registrations.hg3conferences.co.uk/hg3/frontend/reg/tOtherPage.csp?pageID=146302&ef_sel_menu=2733&eventID=360