Closed BvB93 closed 4 years ago
Example:
>>> import pandas as pd >>> from scm.plams import Molecule >>> from CAT.recipes import get_lig_charge >>> ligand = Molecule(...) >>> ligand_anchor = int(...) # 1-based index >>> core_anchor_charge = float(...) >>> charge_series: pd.Series = get_lig_charge( ... ligand, ligand_anchor, core_anchor_charge ... ) >>> charge_series.sum() == core_anchor_charge True
Example: