Get molecule name#

Extracting descriptive names for molecules in molecular systems.

The function molsysmt.element.molecule.get_molecule_name() retrieves human-readable names assigned to molecules.

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_name().

Basic usage#

Let’s query the names across the system:

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.

names = msm.element.molecule.get_molecule_name(molsys, element='molecule', selection='all')
print('Molecule names:', names)

Molecule names: ['BARNASE', 'BARSTAR']