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In the next three exercises you will create the ligand library file for CYANA from scratch. Do this carefully and check your result, otherwise your structure calculation will not work as intended.
Exercise 6: Drawing the molecule and obtaining the SMILES code (optional)
- make a copy of the libex and work in there (libexbb)
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xdg-open LIG.png
or
open LIG.png
Exercise 7: Converting the SMILES code to mol2 (optional)
- work in the copy of the libex directory ('cd libexbb')
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Hovering over atoms will display their names!
Exercise 8: Converting the mol2 file to a lib file for CYANA (optional)
- work in the copy of the libex directory ('cd libexbb')
- unpack the tool to convert the mol2 to a *.lib file
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