From 31df6592070eb677dfa7136a4c960d3777d0c37a Mon Sep 17 00:00:00 2001 From: ZhouGengmo <2015201981@ruc.edu.cn> Date: Mon, 6 May 2024 18:03:55 +0800 Subject: [PATCH] fix fill_diag (#219) --- unimol/unimol/utils/docking_utils.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/unimol/unimol/utils/docking_utils.py b/unimol/unimol/utils/docking_utils.py index af3b31b..05d3033 100644 --- a/unimol/unimol/utils/docking_utils.py +++ b/unimol/unimol/utils/docking_utils.py @@ -181,7 +181,7 @@ def docking_data_pre(raw_data_path, predict_path): distance_predict = distance_predict.numpy().astype(np.float32) holo_distance_predict = holo_distance_predict.numpy().astype(np.float32) # Fill diagonal with 0, issue with the model not learning to predict 0 distance - holo_distance_predict = np.fill_diagonal(holo_distance_predict, 0) + np.fill_diagonal(holo_distance_predict, 0) # holo_coords = holo_coordinates.numpy().astype(np.float32)