Computational representation, comparison and modelling of chemical structures.
A linear string encoding atoms, bonds, branches, ring closures and optionally stereochemistry of a molecular graph.
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Cheminformatics, also known as chemical informatics or computational chemistry, is a field that combines chemistry, computer science, and information technology to study chemical data and facilitate chemical research. It involves the use of software tools and computational methods to collect, analyze, visualize, and manage chemical information. Key aspects of cheminformatics include: 1. **Data Representation**: Creating digital representations of chemical compounds, typically through the use of molecular structures, descriptors, and fingerprints.