Add a parameter for selecting for calculating the charge methodulation - #8
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Is it possible to return false or some error/777777 if formula charge and charge from formula do not agree? Please add example of formula charge to main readme. |
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Change the structure Python install
… into charge_calculation
gdmiron
approved these changes
Dec 3, 2025
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Global default settings for calculating the charge method.
If get_charge_from_formula is false, calculate the charge based on the elements and their default
or specified valence; otherwise, take the charge based on the symbol in the given formula.