%load_ext autoreload
%autoreload 2

import molsysmt as msm

Make bioassembly

#msm.get('1OUT', n_bioassemblies=True)

#msm.get('1OUT', bioassemble_ids=True)

https://mmcif.wwpdb.org/docs/sw-examples/python/html/assemblies.html
https://pdb101.rcsb.org/learn/guide-to-understanding-pdb-data/biological-assemblies

molecular_system = msm.convert('1OUT')

molecular_system.structures.alternate_location

msm.view(molecular_system, standard=True, with_water_as='licorice')

msm.get(molecular_system, bioassemblies=True)

molecular_system = msm.build.make_bioassembly(molecular_system, bioassembly='1')

msm.view(molecular_system, standard=True, with_water_as='licorice')

msm.get('2BUK', n_bioassemblies=True)

molecular_system = msm.convert('2BUK')

msm.view(molecular_system, standard=True, with_water_as='licorice', with_ions_as='balls')

assembled_molecular_system = msm.build.make_bioassembly(molecular_system, bioassembly='1')

msm.info(assembled_molecular_system)

form	n_atoms	n_groups	n_components	n_chains	n_molecules	n_entities	n_waters	n_ions	n_proteins	n_structures
molsysmt.MolSys	95280	20700	9720	300	9720	3	9480	180	60	1

msm.view(assembled_molecular_system, standard=True, with_water_as='licorice', with_ions_as='balls')