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I am looking for code that a assigns bond orders for structures without hydrogens. I assume xyz2mol needs hydrogens to be present and correct to work. Are you planning to extend this ?
The text was updated successfully, but these errors were encountered:
Yes, xyz2mol needs hydrogens. I have no plans to extend it to work without hydrogens. The only way to do it is to use bond lengths to determine bond orders and that's notoriously unreliable.
I am looking for code that a assigns bond orders for structures without hydrogens. I assume xyz2mol needs hydrogens to be present and correct to work. Are you planning to extend this ?
The text was updated successfully, but these errors were encountered: