diff --git a/2_generate_frag_sdf.py b/2_generate_frag_sdf.py index 9192467a..d33a5ee9 100644 --- a/2_generate_frag_sdf.py +++ b/2_generate_frag_sdf.py @@ -19,7 +19,7 @@ print(f'Now on node {node}') TARGET_DIR = f'data/sdf/{node}/' INPUT_SMILES=f'data/fragments_smi/frag_{node}.txt' - OUTPUT_TEMPLATE=f'hMOF' + OUTPUT_TEMPLATE=f'data/fragments_all/{node}/hMOF_frag' OUT_DIR=f'data/fragments_all/{node}/' CORES='0'