From e4cd4ebfba8e535a4fca3f4f1c47f9100c06e069 Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavier.robin@unibas.ch>
Date: Fri, 10 Mar 2023 13:22:14 +0100
Subject: [PATCH] refactor: SCHWED-5481 make transform consistent with
compare-strctures
---
actions/ost-compare-ligand-structures | 9 +++++++--
1 file changed, 7 insertions(+), 2 deletions(-)
diff --git a/actions/ost-compare-ligand-structures b/actions/ost-compare-ligand-structures
index 9c70da340..616821413 100644
--- a/actions/ost-compare-ligand-structures
+++ b/actions/ost-compare-ligand-structures
@@ -350,7 +350,10 @@ def _Process(model, model_ligands, reference, reference_ligands, args):
lddt_pli["reference_ligand"] = reference_ligands_map[
lddt_pli.pop("target_ligand")]
lddt_pli["model_ligand"] = model_key
- lddt_pli["transform"] = str(lddt_pli["transform"])
+ transform_data = lddt_pli["transform"].data
+ lddt_pli["transform"] = [transform_data[i:i + 4]
+ for i in range(0, len(transform_data),
+ 4)]
out["lddt_pli"][model_key] = lddt_pli
if args.rmsd:
@@ -361,7 +364,9 @@ def _Process(model, model_ligands, reference, reference_ligands, args):
rmsd["reference_ligand"] = reference_ligands_map[
rmsd.pop("target_ligand")]
rmsd["model_ligand"] = model_key
- rmsd["transform"] = str(rmsd["transform"])
+ transform_data = rmsd["transform"].data
+ rmsd["transform"] = [transform_data[i:i + 4]
+ for i in range(0, len(transform_data), 4)]
out["rmsd"][model_key] = rmsd
return out
--
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