%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 | |
|---|---|---|---|
| 0 | 0 | peptide 0 | peptide |
| 1 | 1 | water | water |
| 2 | 2 | water | water |
| 3 | 3 | water | water |
| 4 | 4 | water | water |
| ... | ... | ... | ... |
| 1274 | 1274 | water | water |
| 1275 | 1275 | water | water |
| 1276 | 1276 | water | water |
| 1277 | 1277 | CL | ion |
| 1278 | 1278 | CL | ion |
1279 rows × 3 columns
name = msm.element.component.get_component_name(molsys, element='component', selection='all',
redefine_indices=True, redefine_names=True)
name[0]
'peptide 0'