Adding synthetic_complexity_score

molgenevalmetric.py

@@ -74,7 +74,7 @@ class SCScorer():
         self.score_scale = score_scale
         self._restored = False
 
-    def restore(self, weight_path='model.ckpt-10654.as_numpy.json.gz', FP_rad, FP_len):
+    def restore(self, weight_path=os.path.join('model.ckpt-10654.as_numpy.json.gz'), FP_rad=FP_rad, FP_len=FP_len):
         self.FP_len = FP_len
         self.FP_rad = FP_rad
         self._load_vars(weight_path)
@@ -100,6 +100,7 @@ class SCScorer():
         self._restored = True
         return self
 
+
     def smi_to_fp(self, smi):
         if not smi:
             return np.zeros((self.FP_len,), dtype=np.float32)