From 4b3ff073286db98c85ed07499ed2e021313657de Mon Sep 17 00:00:00 2001 From: hyunp2 <42776897+hyunp2@users.noreply.github.com> Date: Tue, 17 Oct 2023 21:12:57 -0500 Subject: [PATCH] Update difflinker_sample.py --- mofa/difflinker_sample.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/mofa/difflinker_sample.py b/mofa/difflinker_sample.py index 8def564f..35fb5285 100644 --- a/mofa/difflinker_sample.py +++ b/mofa/difflinker_sample.py @@ -19,7 +19,7 @@ def sampler(nodes: List[str]=['CuCu'], n_atoms_list: List[int]=[8]): OUTPUT_DIR = f'mofa/output/n_atoms_{n_atoms}/{node}' os.makedirs(OUTPUT_DIR,exist_ok=True) # subprocess.run(f'python -W ignore utils/difflinker_sample_and_analyze.py --linker_size {n_atoms} --fragments data/fragments_all/{node}/hMOF_frag.sdf --model models/geom_difflinker.ckpt --output {OUTPUT_DIR} --n_samples 1',shell=True) - main_run(input_path=f"./data/fragments_all/{node}/hMOF_frag_frag.sdf", model="mofa/models/geom_difflinker.ckpt", linker_size=str(n_atoms), output_dir=OUTPUT_DIR, n_samples=1, n_steps=None, anchors=None) + main_run(input_path=f"mofa/data/fragments_all/{node}/hMOF_frag_frag.sdf", model="mofa/models/geom_difflinker.ckpt", linker_size=str(n_atoms), output_dir=OUTPUT_DIR, n_samples=1, n_steps=None, anchors=None) # change to the line below to reproduce paper result #subprocess.run(f'python -W ignore utils/difflinker_sample_and_analyze.py --linker_size {n_atoms} --fragments data/fragments_all/{node}/hMOF_frag.sdf --model models/geom_difflinker.ckpt --output {OUTPUT_DIR} --n_samples 20',shell=True)