Merge pull request #146 from hasan-sayeed/main

propagate `radius` kwarg up to Discover() class

mat_discover/mat_discover_.py

@@ -236,6 +236,7 @@ def __init__(
         plotting: bool = False,
         pdf: bool = True,
         n_peak_neighbors: int = 10,
+        radius=None,
         verbose: bool = True,
         dummy_run: bool = False,
         Scaler=RobustScaler,
@@ -390,6 +391,7 @@ def __init__(
         self.plotting = plotting
         self.pdf = pdf
         self.n_peak_neighbors = n_peak_neighbors
+        self.radius = radius
         self.verbose = verbose
         self.dummy_run = dummy_run
         if dummy_run:
@@ -768,7 +770,7 @@ def predict(
             # compound-wise scores (i.e. individual compounds)
             with self.Timer("nearest-neighbor-properties"):
                 self.rad_neigh_avg_targ, self.k_neigh_avg_targ = nearest_neigh_props(
-                    self.dm, pred, n_neighbors=self.n_peak_neighbors
+                    self.dm, pred, n_neighbors=self.n_peak_neighbors, radius=self.radius
                 )
                 self.val_rad_neigh_avg = self.rad_neigh_avg_targ[val_ids]
                 self.val_k_neigh_avg = self.k_neigh_avg_targ[val_ids]