Get group db#

Inspecting the internal topological database record for an amino acid group.

The function molsysmt.element.group.amino_acid.get_group_db() returns the internal dictionary containing atom definitions, masses, and connectivity.

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.group.amino_acid.get_group_db().

Basic usage#

Let’s inspect the database entry for alanine:

import molsysmt as msm

db = msm.element.group.amino_acid.get_group_db('ALA')
print('Keys in ALA database entry:', list(db.keys()))
print('Atoms in template:', db.get('atoms', [])[:6])

Keys in ALA database entry: ['name', 'topology']
Atoms in template: []