Performing a search for chemical structures can be an easy task with the right tools. There are different kinds of searches available, including basic, advanced and adjunctive matrix. All of these tools can help you identify a chemical structure.
Adjacency matrix search
Graph-theoretical matrices are useful for molecular structure generation. They can also be useful for measuring topology and identifying identical features in a given set of molecules.
The topological distance matrix is another useful vertex matrix. It shows how many edges are in a path and how far they are. It is also important for comparing chemical structures. It is based on the shortest path between atom pairs that do not share a bond.
Adjacency matrices are a commonly used representation for molecular graphs. They are square matrices that represent the vertices of a graph. A vertex is considered adjacent if it is connected by an edge. If no edge exists, then the vertex is considered empty.
Adjacency matrices have been used to represent a graph with a simple X-Y axis and a single diagonal. A graph is considered complete if it contains all of the ones except for the ones along the diagonal.
Basic search
Using the basic search for chemical structures you can find out what structures have been attributed to the specific chemical compounds you are interested in. There are many ways to do this. You can start with a name or Registry Number, use a descriptor for a molecule, or use the Structure Drawing Module.
The Structure Drawing Module allows you to draw the molecule you are interested in. You can also add heteroatoms by selecting an atom from the left vertical menu.
For a more specific search, you can use the Substructure (Including Stereoisomers) option. This will return all chemical components that are present in the molecule. The results will be displayed in a pop-up box.
You can also use the Match Subset option to search for any portion of the chemical formula. This is particularly useful for searching for specific elements in a particular ratio.
Compound search
Using the chemical structure search tool, you can find chemical structures mentioned in patent and non-patent publications. You can also narrow your search by limiting the types of compounds you want to search for. The tool is available for all major browsers and is provided under the Creative Commons Attribution License.
The first step is to input a chemical structure in the search interface. You can use a line notation or a Sketcher drawing of the structure. Once you have finished, you can then filter the search results by various properties. You can also select the type of descriptor to apply to the search.
You can also perform a 2-D similarity search to find similar molecules. You can either use an exact match option, which uses an atom or bond stereochemistry, or an InChI query, which provides a higher level of specificity.
Advanced search
Several small molecule databases have built chemical structure search capabilities into their interfaces. However, these interfaces are typically human-oriented and not suitable for automated use. In addition, they are not suitable for arbitrary combinations with other data sources.
These databases provide valuable research resources for chemists. They are particularly useful for researchers who do not need to perform targeted analysis. They also provide basic indexing and drawing tools. These features are often available in a drag-and-drop format. In order to search for chemical structures in these databases, you will need a chemical structure file.
The Query Chem web-based software provides an advanced chemical structure search service. It uses publicly available chemical databases to search the web for similar structures. The service prioritizes results by relevance. It includes a keyword search and a locator code search.
