Loading deepchem/models/tensorflow_models/vina_model.py +4 −5 Original line number Diff line number Diff line Loading @@ -352,14 +352,13 @@ def repulsion(d): def hydrophobic(d): """Compute hydrophobic interaction term.""" return tf.where(d < 0.5, tf.ones_like(d), tf.where(d < 1.5, 1.5 - d, tf.zeros_like(d))) return tf.where(d < 0.5, tf.ones_like(d), tf.where(d < 1.5, 1.5 - d, tf.zeros_like(d))) def hbond(d): """Computes hydrogen bond term.""" return tf.where(d < -0.7, tf.ones_like(d), return tf.where(d < -0.7, tf.ones_like(d), tf.where(d < 0, (1.0 / 0.7) * (0 - d), tf.zeros_like(d))) Loading Loading
deepchem/models/tensorflow_models/vina_model.py +4 −5 Original line number Diff line number Diff line Loading @@ -352,14 +352,13 @@ def repulsion(d): def hydrophobic(d): """Compute hydrophobic interaction term.""" return tf.where(d < 0.5, tf.ones_like(d), tf.where(d < 1.5, 1.5 - d, tf.zeros_like(d))) return tf.where(d < 0.5, tf.ones_like(d), tf.where(d < 1.5, 1.5 - d, tf.zeros_like(d))) def hbond(d): """Computes hydrogen bond term.""" return tf.where(d < -0.7, tf.ones_like(d), return tf.where(d < -0.7, tf.ones_like(d), tf.where(d < 0, (1.0 / 0.7) * (0 - d), tf.zeros_like(d))) Loading
