BV_SMILES

Create molecules based on SMILES expressions

BALLView offers to create molecules based on SMILES (Simplified Molecular Input Line Entry Specification) strings. Open the PubChem Dialog {{{ File -> Open -> PubChem }}}

and enter your string, e.g. *C1CCC020100002 *, in the SMILES line edit, press the Generate button.

Your molecule will appear in the Results window.

Double clicking onto a result updates the structure sketch and shows the further details.

Hightlight your result and press the Add button to add your molecule in a new system to BALLView's Structure window.

Finally, we have to optimize all atom positions. This task can be performed by BALLView's Quick Optimizer. Highlight the system who's atom positions you want to optimize and press the Quickly optimize button.