efficiency patch for the sa score code from Nick Firth

rdkit · Oct 5, 2013 · 4081cb5 · 4081cb5
1 parent 3c631ae
commit 4081cb5
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Showing 2 changed files with 8 additions and 4 deletions.
diff --git a/Contrib/SA_Score/fpscores.pkl.gz b/Contrib/SA_Score/fpscores.pkl.gz
diff --git a/Contrib/SA_Score/sascorer.py b/Contrib/SA_Score/sascorer.py
@@ -23,11 +23,15 @@
 from collections import defaultdict
 
 _fscores = None
-
 def readFragmentScores(name='fpscores'):
-  import cPickle,gzip
-  global _fscores
-  _fscores = cPickle.load(gzip.open('%s.pkl.gz'%name))
+    import cPickle,gzip
+    global _fscores
+    _fscores = cPickle.load(gzip.open('%s.pkl.gz'%name))
+    outDict = {}
+    for i in _fscores:
+        for j in range(1,len(i)):
+            outDict[i[j]] = float(i[0])
+    _fscores = outDict
 
 def numBridgeheadsAndSpiro(mol,ri=None):
   if ri is None: