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fix_loops

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hotwa
2024-01-12 11:19:56 +08:00
parent 4f3daa855b
commit f7bc06ba67
1 changed files with 0 additions and 9 deletions
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9
modelbuilder.py
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@@ -95,15 +95,6 @@ class LoopModelBuilder:
split_dict[chain_id] = chain_file.read_text() split_dict[chain_id] = chain_file.read_text()
return split_dict return split_dict
def fix_loops(self, pdb_file: Path):
pdb_id = pdb_file.stem
analyzer = PDBAnalyzer(pdb_file)
missing_info = analyzer.extract_sequences_info()
split_dict = self.split_chains(analyzer, pdb_id)
mc_dict = self.model_missing_loops(analyzer, pdb_id, missing_info)
split_dict.update(mc_dict)
self.merge_and_save_pdb(split_dict, pdb_id)
def merge_and_save_pdb(self, pdb_strings: dict, pdb_id: str): def merge_and_save_pdb(self, pdb_strings: dict, pdb_id: str):
merged_file = Path(f"{pdb_id}_merged.pdb") merged_file = Path(f"{pdb_id}_merged.pdb")
self.import_and_merge_pdb_strings(pdb_strings, "merged_object", merged_file) self.import_and_merge_pdb_strings(pdb_strings, "merged_object", merged_file)