molsysmt.interactions.hbonds.get_acceptor_atoms

molsysmt.interactions.hbonds.get_acceptor_atoms(molecular_system, selection='all', inclusion_rules=None, exclusion_rules=None, default_inclusion_rules=True, default_exclusion_rules=True, syntax='MolSysMT')

Identify acceptor atoms within a molecular system for hydrogen-bond detection.

Parameters:

• molecular_system (molecular system) – Molecular system in any supported MolSysMT format.

• selection (str, list, tuple, or numpy.ndarray, default='all') – Selection string or boolean/integer array specifying elements.

• inclusion_rules (dict, default=None) – Custom inclusion rules dictionary for hydrogen bond detection.

• exclusion_rules (dict, default=None) – Custom exclusion rules dictionary for hydrogen bond detection.

• default_inclusion_rules (bool, default=True) – Whether to apply default chemical inclusion rules.

• default_exclusion_rules (bool, default=True) – Whether to apply default chemical exclusion rules.

• syntax (str, default='MolSysMT') – Selection syntax used to evaluate selection (e.g., ‘MolSysMT’, ‘MDTraj’).

Returns:

Sorted array of acceptor atom indices.

Return type:

numpy.ndarray