Get molecule id#

Extracting molecule identifier strings from molecular systems.

The function molsysmt.element.molecule.get_molecule_id() retrieves the assigned ID strings for molecules in a molecular system.

Added in version 1.0.0.

API documentation

Follow this link for a detailed description of the input arguments, raised errors, and returned objects of this function: molsysmt.element.molecule.get_molecule_id().

Basic usage#

Let’s extract the IDs for a molecular complex:

import molsysmt as msm

molsys = msm.convert(msm.systems['Barnase-Barstar']['barnase_barstar.h5msm'])

Note

Demo Systems Catalog

This tutorial uses demonstration datasets provided by MolSysMT. To explore the full catalog of bundled systems, forms, and file paths, visit the Demo Systems guide.

ids = msm.element.molecule.get_molecule_id(molsys, element='molecule', selection='all')
print('Molecule IDs:', ids)

Molecule IDs: ['0', '1']