Homologous chains identified using CIF header:
{'Cs': 'A', 'Ct': 'A', 'Cu': 'B', 'Cv': 'B'}
Chain mapping validation passed: 4 chains mapped
2 homologous chain groups identified:
[['Cs', 'Ct'], ['Cu', 'Cv']]
---------------------------------------------------------------------------
KeyError Traceback (most recent call last)
Cell In[3], [line 1](vscode-notebook-cell:?execution_count=3&line=1)
----> [1](vscode-notebook-cell:?execution_count=3&line=1) pdb_model.regularize_homologous_chains(dist_threshold_intra=3.5,
2 dist_threshold_inter=3.5,
3 angle_threshold=25.0,
4 show_coarse_grained_structure=False,
5 save_pymol_script=True,
6 standard_output=False)
File ~/Documents/GitHub/ionerdss/ionerdss/nerdss_model/pdb_model.py:585, in PDBModel.regularize_homologous_chains(self, dist_threshold_intra, dist_threshold_inter, angle_threshold, show_coarse_grained_structure, save_pymol_script, standard_output)
583 A = mol_name
584 B = interface_id # this is the chain name of the partner
--> [585](https://file+.vscode-resource.vscode-cdn.net/Users/sikao/Documents/GitHub/ionerdss/examples/~/Documents/GitHub/ionerdss/ionerdss/nerdss_model/pdb_model.py:585) partner_mol_template_name = self.chains_map[B]
586 # print(f"Parsing the interface {interface_id} for molecule {mol_name}; its binding partner is molecule {B} via its interface {A}")
587 is_existing_mol_temp, idx = self._is_existing_mol_temp(partner_mol_template_name)
KeyError: 'Cq'
