%load_ext autoreload
%autoreload 2
import molsysmt as msm
Get component name#
AAA
molsys = msm.convert(msm.systems['chicken villin HP35']['chicken_villin_HP35_solvated.h5msm'])
molsys.topology.components
component_id | component_name | component_type | molecule_index | |
---|---|---|---|---|
0 | 0 | VILLIN | peptide | 0 |
1 | 1 | water | water | 1 |
2 | 2 | water | water | 2 |
3 | 3 | water | water | 3 |
4 | 4 | water | water | 4 |
... | ... | ... | ... | ... |
1231 | 1231 | water | water | 1231 |
1232 | 1232 | water | water | 1232 |
1233 | 1233 | water | water | 1233 |
1234 | 1234 | CL | ion | 1234 |
1235 | 1235 | CL | ion | 1235 |
1236 rows × 4 columns
name = msm.element.component.get_component_name(molsys, element='component', selection='all',
redefine_indices=True, redefine_names=True)
name[0]
'peptide 0'