From ed744030c8ea57ed888878cb1df4711a3a12d7a0 Mon Sep 17 00:00:00 2001 From: yusuf1759 Date: Tue, 1 Oct 2024 08:03:26 -0400 Subject: [PATCH] fix: fix isnan issue --- src/plinder/eval/docking/write_scores.py | 5 +---- 1 file changed, 1 insertion(+), 4 deletions(-) diff --git a/src/plinder/eval/docking/write_scores.py b/src/plinder/eval/docking/write_scores.py index 48d7262f..355fa31e 100644 --- a/src/plinder/eval/docking/write_scores.py +++ b/src/plinder/eval/docking/write_scores.py @@ -7,7 +7,6 @@ from pathlib import Path from typing import Any -import numpy as np import ost import pandas as pd @@ -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)