From fa8e8041e3e741956c8cc5cfb8a67e6b06fb911e Mon Sep 17 00:00:00 2001 From: gandrianov Date: Thu, 19 Aug 2021 23:02:03 -0400 Subject: [PATCH] Updating Screening --- Screening.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/Screening.py b/Screening.py index e6259cf..d20bc72 100644 --- a/Screening.py +++ b/Screening.py @@ -41,7 +41,6 @@ def init(params=None, beta=True, mute=["protocols.simple_moves.SuperimposeMover" if beta: init_str += " -beta" - pyrosetta.init(init_str) @@ -197,7 +196,8 @@ def screening(pdb, output, lig_name="LG1", tolerance=0.000001, max_iter=2000, re """ # bound_pose = pose_from_pdb(pdb) - bound_pose = pose_from_pdbstring(pdb) + bound_pose = Pose() + pose_from_pdbstring(bound_pose, pdb) non_minimized_pose = bound_pose.clone() scorefxn = get_score_function()