peppr.estimate_formal_charges#
- peppr.estimate_formal_charges(atoms: AtomArray, ph: float = 7.4) ndarray[tuple[Any, ...], dtype[int64]][source]#
Determine the formal charge of each atom in the structure.
- Parameters:
- atomsAtomArray
The atoms to determine the formal charge for. Must have an associated
BondList.- phfloat, optional
The pH of the environment. By default a physiological pH value is used [1].
- Returns:
- np.ndarray, shape=(n,)
The formal charge of each atom.
References