How can I set formal charges for chemicals in chemical spreadsheet?

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Andrew Orry

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Apr 19, 2017, 2:46:19 PM4/19/17
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Q. How can I set formal charges for chemicals in chemical spreadsheet?

A. 

To set formal charge:

  • Read in a chemical spreadsheet File/Open SDF
  • Chemistry/Set Formal Charges
  • Enter the name of the chemical spreadsheet (table).
  • Choose the option to either make Charge, Make Neutral, or Charge according to ICM pKa Model
  • Select the groups you want to charge or neutralize.
  • The charges will automatically be added to your table.

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