From e9974d172a548f350a62bff8fd6aa2114923b3e2 Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavalias-github@xavier.robin.name>
Date: Tue, 23 May 2023 10:43:36 +0200
Subject: [PATCH] feat: add lDDT
---
docker/test_docker.py | 7 +++++--
1 file changed, 5 insertions(+), 2 deletions(-)
diff --git a/docker/test_docker.py b/docker/test_docker.py
index 38bb6af55..9fc0d83bf 100644
--- a/docker/test_docker.py
+++ b/docker/test_docker.py
@@ -14,10 +14,13 @@ else:
ent_full = ost.io.LoadPDB('3ia3', remote=True)
ent_1 = ent_full.Select('cname=A,D')
ent_2 = ent_full.Select('cname=B,C')
-# get score
-ost.PushVerbosityLevel(3)
+
+# get scores
+ost.PushVerbosityLevel(3)
+
try:
scorer = scoring.Scorer(ent_1, ent_2)
+ ost.LogScript('lDDT:', str(scorer.lddt))
ost.LogScript('QSscore:', str(scorer.qs_global))
ost.LogScript('Chain mapping used:', str(scorer.mapping.GetFlatMapping()))
except qsscoring.QSscoreError as ex:
--
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