Least RMSD align#
%load_ext autoreload
%autoreload 2
import molsysmt as msm
molsys_1 = msm.convert('181l', to_form='molsysmt.MolSys',
selection='molecule_type=="protein"')
molsys_2 = msm.convert('1l17', to_form='molsysmt.MolSys',
selection='molecule_type=="protein"')
msm.convert(molsys_1, 'string:amino_acids_1')
'MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAAAINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYK'
msm.convert(molsys_2, 'string:amino_acids_1')
'MNVFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNCNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRCALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYKNL'
molsys_2on1 = msm.structure.least_rmsd_align(molsys_2, reference_molecular_system=molsys_1)
msm.view([molsys_1, molsys_2on1])