Get chain index#

Querying 0-indexed integer indices for chains in a molecular system.

The function molsysmt.element.chain.get_chain_index() returns 0-based topological indices for chains.

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.chain.get_chain_index().

Basic usage#

Let’s retrieve the topological indices:

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.

indices = msm.element.chain.get_chain_index(molsys, element='chain', selection='all')
print('Chain indices:', indices)

Chain indices: [0]