qrunch.chemistry.embedded_atoms

Active site selection utilities for molecular reactions.

Modules

bond_capacity_electronegativity_equilibration	Bond capacity electronegativity equilibration (EEQBC) charge model and charge-change selector.
bond_capacity_electronegativity_equilibration_params	Parameters for the Bond capacity electronegativity equilibration (EEQBC) charge model.
embedded_atoms_selector	Active site selection based on coordination environment changes and partial charge changes during a reaction.
embedded_atoms_selector_creators	Sub-creators for building embedded atoms selectors and extenders in the builder pattern.
embedded_atoms_selector_protocols	Active site selection based on coordination environment changes and partial charge changes during a reaction.