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fix: fix isnan issue
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yusuf1759 committed Oct 1, 2024
1 parent bcbeb67 commit ed74403
Showing 1 changed file with 1 addition and 4 deletions.
5 changes: 1 addition & 4 deletions src/plinder/eval/docking/write_scores.py
Original file line number Diff line number Diff line change
Expand Up @@ -7,7 +7,6 @@
from pathlib import Path
from typing import Any

import numpy as np
import ost
import pandas as pd

Expand Down Expand Up @@ -113,9 +112,7 @@ def write_scores_as_json(
return
reference_system = PlinderSystem(system_id=scorer_input.reference_system_id)
receptor_file = None
if scorer_input.receptor_file is not None and not np.isnan(
scorer_input.receptor_file
):
if not Path(receptor_file).exists():
receptor_file = Path(scorer_input.receptor_file)
ligand_file = Path(scorer_input.ligand_file)

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