Mercurial > repos > galaxy-australia > alphafold2

comparison scripts/outputs.py @ 22:3f188450ca4f draft default tip

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planemo upload for repository https://github.com/usegalaxy-au/tools-au commit d626bb28203543a70d3fc60d662cb054bc3cef7c
author galaxy-australia
date Wed, 30 Oct 2024 21:46:34 +0000
parents e7f1b552a695
children
comparison
equal deleted inserted replaced
21:e7f1b552a695 22:3f188450ca4f
111 self.output_dir = self.workdir / OUTPUT_DIR 111 self.output_dir = self.workdir / OUTPUT_DIR
112 os.makedirs(self.output_dir, exist_ok=True) 112 os.makedirs(self.output_dir, exist_ok=True)
113 113
114 def _sniff_model_preset(self) -> bool: 114 def _sniff_model_preset(self) -> bool:
115 """Check if the run was multimer or monomer.""" 115 """Check if the run was multimer or monomer."""
116 with open(self.workdir / 'relax_metrics.json') as f: 116 for path in self.workdir.glob('*.pkl'):
117 if '_multimer_' in f.read(): 117 if 'feature' not in path.name:
118 return PRESETS.multimer 118 if '_multimer_' in path.name:
119 if '_ptm_' in f.read(): 119 return PRESETS.multimer
120 return PRESETS.monomer_ptm 120 if '_ptm_' in path.name:
121 return PRESETS.monomer 121 return PRESETS.monomer_ptm
122 return PRESETS.monomer
122 123
123 124
124 class ExecutionContext: 125 class ExecutionContext:
125 """Collect file paths etc.""" 126 """Collect file paths etc."""
126 def __init__(self, settings: Settings): 127 def __init__(self, settings: Settings):