Fingerprinting provides instant screening of the entire chemical registry within eLabInventory. Users can choose from three screening methods based on either the chemical drawing or SMILES structure:

  • Similarity Search - Returns results based on a percentage match. When chosen, it will allow the user to set the Tanimoto Threshold between 1-100%. 

(The most popular similarity measure for comparing chemical structures represented by means of fingerprints is the Tanimoto coefficient T; two structures are usually considered similar)if T > 0.85.

  • Substructure Search - Returns results that contain the substructure within their larger structure. Find and count the number molecules which contain the query substructure. Substructure Search will accept either a sketchpad drawing or a SMILES string as an input.
  • Exact Search - Returns only exact structural matches.

Searching for a structure with “Structure Search”

On the Sample List, you will have an additional search option called “Structure Search.” Click to open a dialog to start the chemical structure search.

Structure search accepts two paraments: Search Type and Search Method. For Search Type, users can choose to either draw the compound on a sketchpad or input a SMILES string.

The Search Method options are described at the top of this section; Similarity Search will require the user to provide a value from 1 to 100, while Substructure Search will accept either a sketchpad drawing or a SMILES string.

Note: this functionality needs to be activated within the add-on Configuration: Enable structure search within the Sample Advanced Search.

Searching for a structure in “Advanced Search”

Within the Advanced Search, you can define a conditional statement utilizing a sample type’s chemical structure field. Within the Search by Sample Type section, select the sample type and corresponding structure field from the left- and right-hand lists respectively, then click the Add Condition. If the user selects the structure field from the Choose Field dropdown list, the window will display the Structure Search parameters described above. 

Once the structure search parameters have been set, click the Add Condition button to create the conditional statement. For more information on how to structure an Advanced Search query, please refer to the Advanced Sample Search.