diff --git a/mofa/difflinker_sample.py b/mofa/difflinker_sample.py index 78a117e2..8def564f 100644 --- a/mofa/difflinker_sample.py +++ b/mofa/difflinker_sample.py @@ -16,10 +16,10 @@ def sampler(nodes: List[str]=['CuCu'], n_atoms_list: List[int]=[8]): for node in nodes: if node != 'V': print(f'Now on node: {node}') - OUTPUT_DIR = f'output/n_atoms_{n_atoms}/{node}' + 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"mofa/data/fragments_all/{node}/hMOF_frag_frag.sdf", model="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"./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)