Using I Lab via ChemSketch 

5. In the Structure box, select Similar Structure, and in the Similarity Coeff. box, select 

Tanimoto.  For more detail on the similarity coefficients, see Section 3.7.1.1 below. 

Note 

All other boxes are optional.  It is very convenient to restrict your search conditions 

by setting a molecular filter.  You can specify a percentage or a number of records 

best matching your query in the Show Best (%) and Show Best (Records) boxes.  

Alternatively, you can set the threshold for the selected similarity coefficient in the 

Show with Coeff. box, and the records with a similarity coefficient exceeding the 

set value will appear in the search results list. 

Please check if the filter selected in the Molecules Filter list is correct. 

6. In the Molecules Filter list, select Show Best (Records), and then type "10" in the Show 

Best (Records) box. 

Note 

You can set additional restrictions on the Common tab. 

7. Click OK. 

ACD/I Lab via ChemSketch  

User's Guide 

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