From 51023877bd5cf57ebe3e211f069a8b433fdd675a Mon Sep 17 00:00:00 2001 From: Yaning Cui <39021445+emotionor@users.noreply.github.com> Date: Thu, 5 Sep 2024 16:56:43 +0800 Subject: [PATCH] update gen comformer log from fail to succeed (#266) --- unimol_tools/unimol_tools/data/conformer.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/unimol_tools/unimol_tools/data/conformer.py b/unimol_tools/unimol_tools/data/conformer.py index d186532..fa15efc 100644 --- a/unimol_tools/unimol_tools/data/conformer.py +++ b/unimol_tools/unimol_tools/data/conformer.py @@ -90,9 +90,9 @@ def transform(self, smiles_list): inputs = [item for item in tqdm(pool.imap(self.single_process, smiles_list))] pool.close() failed_cnt = np.mean([(item['src_coord']==0.0).all() for item in inputs]) - logger.info('Failed to generate conformers for {:.2f}% of molecules.'.format(failed_cnt*100)) + logger.info('Succeed to generate conformers for {:.2f}% of molecules.'.format((1-failed_cnt)*100)) failed_3d_cnt = np.mean([(item['src_coord'][:,2]==0.0).all() for item in inputs]) - logger.info('Failed to generate 3d conformers for {:.2f}% of molecules.'.format(failed_3d_cnt*100)) + logger.info('Succeed to generate 3d conformers for {:.2f}% of molecules.'.format((1-failed_3d_cnt)*100)) return inputs