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I was making edits to enhance the API of CLE and noticed that charge is never handled in the code. For single monomers, this makes sense that it must be neutral; however, what if your CIF file has a cation-anion pair making the unit cell neutral but handling each molecule charged? This question arises from handling whether or not to pass chgmult for fragments.
The text was updated successfully, but these errors were encountered:
I was making edits to enhance the API of CLE and noticed that charge is never handled in the code. For single monomers, this makes sense that it must be neutral; however, what if your CIF file has a cation-anion pair making the unit cell neutral but handling each molecule charged? This question arises from handling whether or not to pass chgmult for fragments.
The text was updated successfully, but these errors were encountered: