Help on Defining a Query

Please draw a query structure. Click on the ? sign in the drawing applet for a help on drawing.

For more details of the query features JChem offers, read the JChem Query Guide.

Input Parameters

Search type defines the way compounds are searched. Options:

Substructure
Finds all molecules containing the given substructure.
Similarity
Finds molecules that are similar to the query structure. The similarity calculation uses the Tanimoto coefficient of the query structure and the molecule in the database.

Similarity threshold specifies a lower limit for the Tanimoto coefficients calculated using the fingerprints of the query molecule and the molecules in the database. If a Tanimoto value is greater than 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.

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.