@@ -189,30 +189,30 @@ def run_tmalign(self, target: str, mobile: str, matrix_file_path: str=None) -> (
189189
190190
191191 def tmalign_in_stack (self , stack : PandasPdbStack , mobile_chains : dict , target : str = None ) -> (PandasPdbStack , dict ):
192- """For doing TMalign inside a stack, with one of its entries
193- :param stack: PandasPdbStack with the structures to align. All of them must have only one chain!
194- :param target: the target structure to align to. If not provided, the first structure in the stack will be used.
192+ """For doing TMalign inside a stack, with one of its entries
193+ :param stack: PandasPdbStack with the structures to align. All of them must have only one chain!
194+ :param target: the target structure to align to. If not provided, the first structure in the stack will be used.
195195
196- :return: matrix_file_path, tm_score
197- """
196+ :return: matrix_file_path, tm_score
197+ """
198198
199- # if target is provided, check if it is in the stack and use it as the target
200- if target :
201- if target not in stack .pdbs :
202- raise ValueError ("Target not found in the stack!" )
203- else :
204- target_pdb_id = target
205- else :
206- # get one structure from the stack - this will be the target. sort by alphabet
207- target_pdb_id = sorted (stack .pdbs .keys ())[0 ]
199+ # if target is provided, check if it is in the stack and use it as the target
200+ if target :
201+ if target not in stack .pdbs :
202+ raise ValueError ("Target not found in the stack!" )
203+ else :
204+ target_pdb_id = target
205+ else :
206+ # get one structure from the stack - this will be the target. sort by alphabet
207+ target_pdb_id = sorted (stack .pdbs .keys ())[0 ]
208208
209- target_pdb = stack .pdbs [target_pdb_id ]
210- target_chain_id = target_pdb .df ['ATOM' ]['chain_id' ].unique ()[0 ]
209+ target_pdb = stack .pdbs [target_pdb_id ]
210+ target_chain_id = target_pdb .df ['ATOM' ]['chain_id' ].unique ()[0 ]
211211
212- mobile_pdbs = PandasPdbStack ()
213- mobile_pdbs .pdbs = {pdb_id : pdb for pdb_id , pdb in stack .pdbs .items () if pdb_id != target_pdb_id }
212+ mobile_pdbs = PandasPdbStack ()
213+ mobile_pdbs .pdbs = {pdb_id : pdb for pdb_id , pdb in stack .pdbs .items () if pdb_id != target_pdb_id }
214214
215- # align the structures
216- transformed_structures , tm_scores = self .tmalign_to (target_pdb , mobile_pdbs , target_chain_id , mobile_chains )
215+ # align the structures
216+ transformed_structures , tm_scores = self .tmalign_to (target_pdb , mobile_pdbs , target_chain_id , mobile_chains )
217217
218- return target_pdb_id , transformed_structures , tm_scores
218+ return target_pdb_id , transformed_structures , tm_scores
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