From 4f0633b93ac8b081e4a56d990723746d48a7ad14 Mon Sep 17 00:00:00 2001 From: hyunp2 <42776897+hyunp2@users.noreply.github.com> Date: Fri, 8 Dec 2023 09:38:35 -0600 Subject: [PATCH] Update frag_utils.py --- mofa/utils/frag_utils.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/mofa/utils/frag_utils.py b/mofa/utils/frag_utils.py index 64173aea..78808e6d 100644 --- a/mofa/utils/frag_utils.py +++ b/mofa/utils/frag_utils.py @@ -796,7 +796,7 @@ def check_2d_filters(toks, pains_smarts, count=0, verbose=False): return False -def check_2d_filters_dataset(fragmentations, n_cores=1, pains_smarts_loc='utils/wehi_pains.csv'): +def check_2d_filters_dataset(fragmentations, n_cores=1, pains_smarts_loc='mofa/utils/wehi_pains.csv'): # Load pains filters with open(pains_smarts_loc, 'r') as f: pains_smarts = [Chem.MolFromSmarts(line[0], mergeHs=True) for line in csv.reader(f)]