molsysmt.build.has_hydrogens

molsysmt.build.has_hydrogens(molecular_system, selection='all', syntax='MolSysMT', skip_digestion=False)

Checking if a molecular system or selected subset contains hydrogen atoms.

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.

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

• skip_digestion (bool, default=False) – Whether to skip MolSysMT’s internal argument digestion mechanism.

Returns:

True if any hydrogen atom is present in the selection, False otherwise.

Return type:

bool

Added in version 1.0.0.