From a494e8b117227f86b663027cd9ebb7c61b2c3aa6 Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Wed, 1 Mar 2023 15:16:04 +0100
Subject: [PATCH] compare-structures: make stereochemistry issues JSON
serializable
---
actions/ost-compare-structures-new | 12 ++++++------
1 file changed, 6 insertions(+), 6 deletions(-)
diff --git a/actions/ost-compare-structures-new b/actions/ost-compare-structures-new
index 1e7460264..adb998504 100644
--- a/actions/ost-compare-structures-new
+++ b/actions/ost-compare-structures-new
@@ -353,12 +353,12 @@ def _Process(model, reference, args):
out["local_lddt"] = scorer.local_lddt
if args.lddt or args.local_lddt:
- out["model_clashes"] = scorer.model_clashes
- out["model_bad_bonds"] = scorer.model_bad_bonds
- out["model_bad_angles"] = scorer.model_bad_angles
- out["reference_clashes"] = scorer.target_clashes
- out["reference_bad_bonds"] = scorer.target_bad_bonds
- out["reference_bad_angles"] = scorer.target_bad_angles
+ out["model_clashes"] = [x.ToJSON() for x in scorer.model_clashes]
+ out["model_bad_bonds"] = [x.ToJSON() for x in scorer.model_bad_bonds]
+ out["model_bad_angles"] = [x.ToJSON() for x in scorer.model_bad_angles]
+ out["reference_clashes"] = [x.ToJSON() for x in scorer.target_clashes]
+ out["reference_bad_bonds"] = [x.ToJSON() for x in scorer.target_bad_bonds]
+ out["reference_bad_angles"] = [x.ToJSON() for x in scorer.target_bad_angles]
if args.cad_score:
out["cad_score"] = scorer.cad_score
--
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