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