Get expected heavy atoms#

Retrieving the expected set of non-hydrogen heavy atoms for an amino acid residue.

The function molsysmt.element.group.amino_acid.get_expected_heavy_atoms() returns the canonical set of heavy atoms expected in a complete standard amino acid.

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_expected_heavy_atoms().

Basic usage#

Let’s retrieve the expected heavy atoms for alanine and phenylalanine:

import molsysmt as msm

ala_heavy = msm.element.group.amino_acid.get_expected_heavy_atoms('ALA')
print('ALA expected heavy atoms:', sorted(list(ala_heavy)))
phe_heavy = msm.element.group.amino_acid.get_expected_heavy_atoms('PHE')
print('PHE expected heavy atoms:', sorted(list(phe_heavy)))

ALA expected heavy atoms: ['C', 'CA', 'CB', 'N', 'O', 'OXT']
PHE expected heavy atoms: ['C', 'CA', 'CB', 'CD1', 'CD2', 'CE1', 'CE2', 'CG', 'CZ', 'N', 'O', 'OXT']