From 0cfd9a21456f7f9ef21dfa4ef4be75df2def9bff Mon Sep 17 00:00:00 2001 From: doublylinkedlist Date: Tue, 26 Sep 2023 13:14:19 -0500 Subject: [PATCH] Add files via upload --- 3_difflinker_sample.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/3_difflinker_sample.py b/3_difflinker_sample.py index 657f51b4..5e9bbc52 100644 --- a/3_difflinker_sample.py +++ b/3_difflinker_sample.py @@ -1,6 +1,7 @@ import os import argparse import subprocess +from utils.difflinker_sample_and_analyze import run_dflk_sample_analyze nodes = ['CuCu'] # change to the line below to reproduce paper result @@ -15,6 +16,8 @@ print(f'Now on node: {node}') OUTPUT_DIR = f'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) + # 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) + run_dflk_sample_analyze(input_path="data/fragments_all/{node}/hMOF_frag.sdf", model="models/geom_difflinker.ckpt", linker_size=n_atoms, output_dir=OUTPUT_DIR, n_samples=1) + # 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)