Traversing such a graph yields information about feasible multistep chemical transformations, a cornerstone of the modern world economy.Īlthough these parameters apply specifically to cheminformatics, they also apply to many other fields. For example, a reaction graph maps nodes to molecules and edges to reactions. Graph can also represent relationships between molecules. One especially useful feature graph uses relevant cycles for nodes. In a feature graph, a node represent a molecular subgraph and an edge represents a bond between them. Other applications for graphs are possible. A graph library used in cheminformatics must therefore be capable of efficient manipulation of small, sparsely-connected graphs. Graph representations of such molecules contain fewer than 50 nodes, with the degree of any node rarely exceeding four. Most cheminformatics applications deal with small organic molecules. Many important molecules in medicine and commerce contain one or more cycles, so cycle perception is essential for many molecular analyses. Matching is used for kekulization, or the assignment of alternating single/double bonds in certain classes of molecule. Isomorphism finds embeddings and atom/bond mappings between two molecules. To name three: subgraph isomorphism matching and cycle perception. Numerical edge weights sometimes represent bond orders.Ī number of graph algorithms are used in cheminformatics. For the most part, nodes map to atoms and edges map to bonds. Such a library is known as a "cheminformatics toolkit" or just "toolkit." At the core of every cheminformatics toolkit, whether explicitly acknowledged or not, sits a graph library.Ī cheminformatics toolkit uses graph representations to solve chemical information problems.
Most cheminformatics systems use a library for manipulating molecular structures. Graphs are used heavily within cheminformatics, a field concerned with the collection, storage, and retrieval of information about substances. This article introduces Gamma, a new graph library written in Rust.
#Rust gamma control program software#
As such, many kinds of software projects rely on a graph library.
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