molsysmt.element.group.get_group_type

molsysmt.element.group.get_group_type(molecular_system, element='group', selection='all', redefine_types=False, syntax='MolSysMT', skip_digestion=False)

Getting group types from a molecular system.

Parameters:

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

• element (str, default='group') – Structural element level to query (‘atom’, ‘group’, ‘component’, ‘molecule’, ‘chain’, ‘entity’).

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

• redefine_types (object, default=False) – Argument redefine_types.

• 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:

List of group types (‘amino acid’, ‘water’, ‘ion’, ‘small molecule’, ‘lipid’, etc.).

Return type:

list of str

Added in version 1.0.0.