A molecular graph is a graphical representation of the atomic structure of a molecule, where atoms are depicted as vertices and bonds as edges. This abstraction is crucial for computational chemistry and cheminformatics, enabling the analysis of molecular properties and behavior through graph-theoretical approaches.

Molecular Graph

molecular graph

Graphical representation is a visual method of presenting data or information, allowing for easier interpretation and analysis by highlighting patterns, trends, and relationships. It encompasses various forms such as charts, graphs, and diagrams, each suited to different types of data and analytical needs.

graphical representation

Atomic structure refers to the arrangement of subatomic particles—protons, neutrons, and electrons—within an atom, which determines its chemical properties and behavior. Understanding atomic structure is fundamental to fields like chemistry and physics, as it explains the periodic table, bonding, and the nature of matter itself.

atomic structure

depicted as vertices

bonds as edges

Computational chemistry uses computer simulations to solve chemical problems, providing insights into molecular structures, dynamics, and interactions that are often inaccessible through experimental methods alone. It bridges quantum chemistry, molecular modeling, and statistical mechanics to predict chemical behavior and inform experimental design.

computational chemistry

Cheminformatics is the application of computer and informational techniques to solve chemical problems, particularly in the realm of drug discovery and chemical analysis. It involves the storage, indexing, searching, retrieval, and application of information about chemical compounds, using computational tools to predict the properties and behaviors of molecules.

cheminformatics

Molecular properties are the characteristics that define the physical and chemical behavior of molecules, influencing how they interact with each other and their environment. These properties are determined by the molecular structure, including the types of atoms present, their arrangement, and the bonds between them.

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