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This page displays the result of the latest search.
Initially (before the first search) the hit set contains all structures of the table.

The structures are displayed on the right in a Marvin View applet.
Please click here for help on using the viewer.

The < and > arrows can be used to move to the previous and next page. The <| and |> arrows can be used to move to the first and last page. You can navigate to a specific page by pressing the Page button.

Input Parameters

Search type defines the way compounds are searched. Options:

Substructure
Finds all molecules containing the given substructure.
Superstructure
Finds all molecules that are contained by the given superstructure.
Full
Locates the molecule that is matching the full query structure. All features are evaluated the same way as substructure search.
Full fragment
Finds molecules where the query fully matches a fragment of the target. Other fragments may be present in the target, they are ignored. Useful to perform a Full structure search that ignores salts or solvents beside the main structure in the target. For a description of the differences of these search types, see the relevant section of the Query Guide or the examples page.
Similarity
Finds molecules that are similar to the query structure.

Dissimilarity threshold is a parameter of Similarity search. It specifies the higher limit of dissimilarity between the query and the database molecule. If the dissimilarity value is lower or equal to the threshold, then the query structure and the given database structure are considered similar.

Max. hits specifies an upper limit for the number of molecules the search engine is allowed to find.

Max. time specifies an upper limit for the length of time the search may take.

Search prev. results allows to perform a search on the hits of previous searches.

Use Substructure hit coloring to highlight the matching substructure part of the target structures.

Use Hit alignment to rotate the hits relative to the contained query substructure.

Use Return non-hits (inverse result set) to display structures that do not match the query conditions.

The fields under Conditions can be used to add extra conditions referring to non-structural data in the database table.

The Chemical Terms Filter can be used to add a complex set of rules to the search criteria. You can choose a few example filters with the help of the combo box. Please see the Chemical Terms Language Reference for more details.

Comments

Automatically displayed Hydrogen atoms and charges will not be used in the query.

Searching common structures that occur frequently in the database might take considerable time.