%load_ext autoreload
%autoreload 2

import molsysmt as msm

Get molecule name

In construction.

molsys = msm.convert(msm.systems['chicken villin HP35']['chicken_villin_HP35_solvated.h5msm'])

name1 = msm.element.molecule.get_molecule_name(molsys, element='component', selection='all')

name2 = msm.element.molecule.get_molecule_name(molsys, element='component', selection='all',
                                              redefine_indices=True, redefine_names=True)

sum(np.array(name1)=='VILLIN')

1

all(np.array(name2[:1])=='peptide 0')

True