Selection of ligand added to getFrequentInteractors

karolamik13 · Oct 18, 2023 · bc432db · bc432db
1 parent 5914747
commit bc432db
Showing 1 changed file with 15 additions and 5 deletions.
diff --git a/prody/proteins/interactions.py b/prody/proteins/interactions.py
@@ -3827,11 +3827,21 @@ def getFrequentInteractors(self, **kwargs):
                 ligs[ligs_names].append(res_name)
 
             for i in ligs.keys():
-                LOGGER.info('LIGAND: {0}'.format(i))
-                aa_counter = Counter(ligs[i])
-                dictOfInteractions.append(aa_counter)
+
+                if selection == None:
+                    LOGGER.info('LIGAND: {0}'.format(i))
+                    aa_counter = Counter(ligs[i])
+                    dictOfInteractions.append(aa_counter)
+
+                    for j in aa_counter.items():
+                        LOGGER.info('{0}: {1}'.format(j[0],j[1]))
+
+                else:
+                    LOGGER.info('LIGAND: {0}'.format(selection))
+                    aa_counter = Counter(ligs[selection])
+                    dictOfInteractions.append(aa_counter)                    
 
-                for j in aa_counter.items():
-                    LOGGER.info('{0}: {1}'.format(j[0],j[1]))
+                    for j in aa_counter.items():
+                        LOGGER.info('{0}: {1}'.format(j[0],j[1]))
 
         return dictOfInteractions