From 78508a53956a780dc9d094a32e1ed4f8955b44e0 Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Mon, 27 Apr 2020 09:01:37 +0200
Subject: [PATCH] Use the newer voronota implementation as default in CAD-score
binding
---
CHANGELOG.txt | 5 +++++
modules/bindings/pymod/cadscore.py | 2 +-
2 files changed, 6 insertions(+), 1 deletion(-)
diff --git a/CHANGELOG.txt b/CHANGELOG.txt
index 1fbce2364..9494af628 100644
--- a/CHANGELOG.txt
+++ b/CHANGELOG.txt
@@ -1,3 +1,8 @@
+Changes in Release 2.x
+
+ * Use the newer voronota implementation as default in CAD-score binding
+ * Several minor bug fixes and improvements.
+
Changes in Release 2.0.0
--------------------------------------------------------------------------------
diff --git a/modules/bindings/pymod/cadscore.py b/modules/bindings/pymod/cadscore.py
index 5d931b04f..7ecf79874 100644
--- a/modules/bindings/pymod/cadscore.py
+++ b/modules/bindings/pymod/cadscore.py
@@ -263,7 +263,7 @@ def _MapLabels(model, cad_results, label):
"could not be found in model.")
r.SetFloatProp(label, v)
-def CADScore(model, reference, mode = "classic", label = "localcad",
+def CADScore(model, reference, mode = "voronota", label = "localcad",
old_regime = False, cad_bin_path = None):
"""
Calculates global and local atom-atom (AA) CAD Scores.
--
GitLab