|
7 | 7 | python run_validation_benchmark.py --pdb_ids 1dlh 5l93 8y7s --nerdss_dir /path/to/nerdss --output benchmark_results.csv |
8 | 8 |
|
9 | 9 | python benchmark/run_validation_benchmark.py --pdb_list_file benchmark/pdb_ids_validation.csv --nerdss_dir ~/Workspace/Reaction_ode/nerdss_development |
| 10 | +
|
| 11 | +
|
| 12 | +| Status | Meaning | When it is assigned | |
| 13 | +|---|---|---| |
| 14 | +| `Success` | Validation succeeded | The target assembly was found and RMSD was computed successfully | |
| 15 | +| `FP` | Too few protein chains | After coarse-graining, the structure has fewer than 2 protein chains, so assembly is guaranteed to fail | |
| 16 | +| `DC` | Disconnected graph | The designed assembly graph is disconnected, so it cannot form a single target `N`-mer | |
| 17 | +| `NC` | NERDSS crash | NERDSS itself crashed, segfaulted, aborted, or otherwise died during simulation/export | |
| 18 | +| `UA` | Underassembly | The target assembly was not found, and the largest observed assembly size is smaller than the target assembly size | |
| 19 | +| `OA` | Overassembly | The target assembly was not found, and the largest observed assembly size is greater than or equal to the target assembly size | |
| 20 | +| `Failed_Assembly` | Old fallback failure label | Used only if the run failed assembly validation but does not cleanly fit `UA` or `OA` because the needed size metadata is unavailable | |
| 21 | +| `Crashed` | Old fallback crash label | Used only if the run crashed but there is not enough evidence to specifically classify it as `NC`, `FP`, or `DC` | |
| 22 | +
|
10 | 23 | """ |
11 | 24 | import argparse |
12 | 25 | import csv |
@@ -91,7 +104,7 @@ def _partial_chain_counts(builder) -> tuple[int, int]: |
91 | 104 | def _status_from_partial_builder(builder) -> Optional[str]: |
92 | 105 | """Infer FP/DC from partial pipeline state after a build failure.""" |
93 | 106 | chains_count, _chain_types_count = _partial_chain_counts(builder) |
94 | | - if 0 < chains_count < 2: |
| 107 | + if chains_count < 2: |
95 | 108 | return "FP" |
96 | 109 |
|
97 | 110 | system = getattr(builder, "system", None) |
|
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