Display Smiles check box

If you check the SMILES box and press Redisplay, the SMILES identifier, or SMILES "string" will appear below the molecular structure in the List of Search Compounds display area. When this box is checked, the SMILES strings for compounds which Neighbor_Search has found will also be displayed below their structures in the Results display area.

"Why would I want to see the SMILES string?", you may ask. Suppose you have already entered a structure into Neighbor_Search or Neighbor_Search has found some interesting near-neighbor compounds. Select (using Edit/Copy from the browser menu) the SMILES string and paste it into the ID field of Neighbor_Search. Then press the Grins editor button. The structure will be depicted on the next page. You may then go on to the Grins editor which will start with the structure you have entered. So for example, you may retreive SC-58125, toggle on the SMILES display, cut&paste the SMILES string into the ID field and press the Grins editor to create a substituted SC-58125.

SMILES is a line notation useful representing a molecular structure. You can learn more (than you probably want to know) about SMILES. It is one of the ways to enter your compounds into Neighbor_Search. If you do not have an SC or CP number (or ACD, CAP or other database number), it is the ONLY way to enter molecular structures into Neighbor_Search. SMILES is not hard to learn, though it can be complex for complex structures, such as fused ring systems.

If you need to input a structure to Neighbor_Search and you don't have a datbase number, there are two graphical ways to draw your structure.

ChemDraw (on the Macintosh) can give you the string if you lasso your structure then select "Copy SMILES" from the "Edit" menu. The string will be in the Clipboard and you can then paste the string into the ID field of Neighbor_Search. You can then press Add to add the structure to the search list, or press the Grins editor button to further modify this structure.
GRINS (Graphical INput of Smiles) may be used on any platform. A button appears just below the ID field in Neighbor_Search which takes you to the GRINS editor. This is a program which allows you to sketch in your structure. When you are finished with the GRINS editor, you will be guided back to Neighbor_Search to enter the sketched structure into the search list.