Merge pull request #2132 from nd-02110114/fix-issue

Fix weighted_linear_sum

deepchem/dock/pose_scoring.py

@@ -190,14 +190,14 @@ def weighted_linear_sum(w: np.ndarray, x: np.ndarray) -> np.ndarray:
   w: np.ndarray
     A numpy array of shape `(N,)`
   x: np.ndarray
-    A numpy array of shape `(N,)`
+    A numpy array of shape `(N, M, L)`
 
   Returns
   -------
   np.ndarray
-    A scalar value
+    A numpy array of shape `(M, L)`
   """
-  return np.sum(np.dot(w, x))
+  return np.tensordot(w, x, axes=1)
 
 
 def vina_energy_term(coords1: np.ndarray, coords2: np.ndarray,
@@ -211,7 +211,9 @@ def vina_energy_term(coords1: np.ndarray, coords2: np.ndarray,
   coords2: np.ndarray
     Molecular coordinates of shape `(M, 3)`
   weights: np.ndarray
-    A numpy array of shape `(5,)`
+    A numpy array of shape `(5,)`. The 5 values are weights for repulsion interaction term,
+    hydrophobic interaction term, hydrogen bond interaction term,
+    first Gaussian interaction term and second Gaussian interaction term.
   wrot: float
     The scaling factor for nonlinearity
   Nrot: int