Toolbox provides a functionality allowing to compare two chemicals with respect to structural similarity.

Below please find a sequence of steps demonstrating how to compare two chemicals with respect to structural similarity:


1. Go to Category definition section

2. Go to Empiric section, right click over Structural similarity category, then select Options from the appeared context menu (Figure 1)

Figure 1


3. A window presenting similarity options appears. You should place your target chemicals in the panels with examples structures (as shown on Figure 2) 

  Figure 2

 How to paste your chemicals in the example fields:


4. Double click over the structure from the left panel (1). The 2D editor appears. Paste or draw your target chemical (2) in the SMILES/InChi filed, when you are ready click OK (3). As a result the your target chemical appears in the left example panel. (Figure 3)

Figure 3


5. Repeat the above described procedure for the second chemical. The two target chemicals object of comparative analysis are set in the example windows (Figure 4)

Figure 4


6. Now you could change the similarity option (Dice, Tanimoto, ACF etc) (1). The similarity between structures is calculated immediately, when change the options (3) (see Figure 5)

Figure 5


7. Detailed information could be visualized when click “Details” (see Figure 6)

Figure 6



For more detailed information please find the attached file: Appendix on Similarity.pdf