Loading deepchem/dock/pose_scoring.py +6 −4 Original line number Diff line number Diff line Loading @@ -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, Loading @@ -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 Loading Loading
deepchem/dock/pose_scoring.py +6 −4 Original line number Diff line number Diff line Loading @@ -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, Loading @@ -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 Loading
