Atom typing with SMARTS is strongly dependent on bonding. Periodic structures will sometimes be "missing" bonds because the bond is to an atom in a different cell. HOW TO FIX?
Hacky workaround: make super cell, add bonds based on distance, type, delete all but middle cell.
Atom typing with SMARTS is strongly dependent on bonding. Periodic structures will sometimes be "missing" bonds because the bond is to an atom in a different cell. HOW TO FIX?
Hacky workaround: make super cell, add bonds based on distance, type, delete all but middle cell.