diff --git a/Contrib/SA_Score/fpscores.pkl.gz b/Contrib/SA_Score/fpscores.pkl.gz index 0f0abe2a97..6c5738b515 100644 Binary files a/Contrib/SA_Score/fpscores.pkl.gz and b/Contrib/SA_Score/fpscores.pkl.gz differ diff --git a/Contrib/SA_Score/sascorer.py b/Contrib/SA_Score/sascorer.py index 9bf71150ba..b18df42eaa 100644 --- 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: