From 45880b23f5703d91b1a8cbf9c5bd90f1ff7474c2 Mon Sep 17 00:00:00 2001
From: Stefan Bienert <stefan.bienert@unibas.ch>
Date: Wed, 6 Dec 2023 11:56:06 +0100
Subject: [PATCH] Add global pLDDT as avg og b-factors
---
projects/novelfams/translate2modelcif.py | 4 ++++
1 file changed, 4 insertions(+)
diff --git a/projects/novelfams/translate2modelcif.py b/projects/novelfams/translate2modelcif.py
index 219f50d..0d5ed81 100644
--- a/projects/novelfams/translate2modelcif.py
+++ b/projects/novelfams/translate2modelcif.py
@@ -12,6 +12,7 @@ import shutil
import sys
import zipfile
+import numpy as np
import pandas as pd
import ihm
@@ -211,6 +212,9 @@ class _OST2ModelCIF(modelcif.model.AbInitioModel):
def add_scores(self):
"""Add QA metrics from AF2 scores."""
+ # global scores
+ self.qa_metrics.append(_GlobalPLDDT(np.mean(self.plddts)))
+
# local scores
i = 0
for chn_i in self.ost_entity.chains:
--
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