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clean output
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ntxxt authored Mar 20, 2024
1 parent 9a20f91 commit d075ab9
Showing 1 changed file with 3 additions and 3 deletions.
6 changes: 3 additions & 3 deletions src/deeprank_gnn/predict.py
Original file line number Diff line number Diff line change
Expand Up @@ -290,14 +290,14 @@ def parse_output(csv_output: str, workspace_path: Path, chain_ids: list) -> None
log.info(f"Predicted fnat for {pdb_id} between chain{chain_ids[0]} and chain{chain_ids[1]}: {predicted_fnat:.3f}")
_data.append([pdb_id, predicted_fnat])

output_fname = Path(workspace_path, "output.csv")
with open(output_fname, "w") as f:
#output_fname = Path(workspace_path, "output.csv")
with open(csv_output, "w") as f:
f.write("pdb_id,predicted_fnat\n")
for entry in _data:
pdb, fnat = entry
f.write(f"{pdb},{fnat:.3f}\n")

log.info(f"Output written to {output_fname}")
log.info(f"Output written to {csv_output}")


def main():
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