Merge branch 'master' into develop

CHANGELOG.txt

+Changes in Release 2.6.1
+--------------------------------------------------------------------------------
+
+ * Bugfix in DockQ computation when using ost.mol.scoring
+
+
 Changes in Release 2.6.0
 --------------------------------------------------------------------------------
 

CMakeLists.txt

@@ -15,7 +15,7 @@ project(OpenStructure CXX C)
 set (CMAKE_EXPORT_COMPILE_COMMANDS 1)
 set (OST_VERSION_MAJOR 2)
 set (OST_VERSION_MINOR 6)
-set (OST_VERSION_PATCH 0)
+set (OST_VERSION_PATCH 1)
 set (OST_VERSION_STRING ${OST_VERSION_MAJOR}.${OST_VERSION_MINOR}.${OST_VERSION_PATCH} )
 set(CMAKE_MODULE_PATH ${CMAKE_MODULE_PATH} ${PROJECT_SOURCE_DIR}/cmake_support)
 include(OST)

docker/Dockerfile

@@ -2,7 +2,7 @@ FROM ubuntu:22.04
 
 # ARGUMENTS
 ###########
-ARG OPENSTRUCTURE_VERSION="2.6.0"
+ARG OPENSTRUCTURE_VERSION="2.6.1"
 ARG SRC_FOLDER="/usr/local/src"
 ARG CPUS_FOR_MAKE=2
 ARG OPENMM_VERSION="7.7.0"

modules/mol/alg/pymod/scoring.py

@@ -1627,14 +1627,14 @@ class Scorer:
                 trg_ch2 = interface[1]
                 res = dockq.DockQ(self.target, self.target,
                                   trg_ch1, trg_ch2, trg_ch1, trg_ch2)
-                not_covered_counts.apend(res["nnat"])
+                not_covered_counts.append(res["nnat"])
   
         # there are 4 types of combined scores
         # - simple average
         # - average weighted by native_contacts
         # - the two above including nonmapped_contact_interfaces => set DockQ to 0.0
-        scores = np.array([self._dockq_scores])
-        weights = np.array([self._nnat])
+        scores = np.array(self._dockq_scores)
+        weights = np.array(self._nnat)
         if len(scores) > 0:
             self._dockq_ave = np.mean(scores)
         else:

singularity/Singularity

 BootStrap: docker
-From: registry.scicore.unibas.ch/schwede/openstructure:2.6.0-jammy
+From: registry.scicore.unibas.ch/schwede/openstructure:2.6.1-jammy
 %post
 ##############################################################################
 # POST