Loading deepchem/dock/pose_scoring.py +3 −1 Original line number Diff line number Diff line 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,)`. The 5 is the number of interaction term. 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 +3 −1 Original line number Diff line number Diff line 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,)`. The 5 is the number of interaction term. 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
