diff --git a/configs/data/binding_site_crop_preparation.yaml b/configs/data/binding_site_crop_preparation.yaml index 58c283a..5d36bb8 100644 --- a/configs/data/binding_site_crop_preparation.yaml +++ b/configs/data/binding_site_crop_preparation.yaml @@ -1,5 +1,5 @@ dataset: posebusters_benchmark # the dataset to use - NOTE: must be one of (`posebusters_benchmark`, `astex_diverse`) input_data_dir: ${oc.env:PROJECT_ROOT}/data/${dataset}_set # the input protein-ligand complex directory to recursively parse -input_protein_structure_dir: ${oc.env:PROJECT_ROOT}/data/${dataset}_set/${dataset}_holo_aligned_esmfold_structures # the input protein structure directory to parse +input_protein_structure_dir: ${oc.env:PROJECT_ROOT}/data/${dataset}_set/${dataset}_holo_aligned_predicted_structures # the input protein structure directory to parse protein_ligand_distance_threshold: 4.0 # the heavy-atom distance threshold (in Angstrom) to use for finding protein binding site residues in interaction with ligand heavy atoms num_buffer_residues: 7 # the number of sequence-regional buffer residues to include around the native binding site residues diff --git a/posebench/data/binding_site_crop_preparation.py b/posebench/data/binding_site_crop_preparation.py index 7780266..34a7c8d 100644 --- a/posebench/data/binding_site_crop_preparation.py +++ b/posebench/data/binding_site_crop_preparation.py @@ -188,7 +188,7 @@ def save_cropped_protein_binding_site( for _, pdb_id in tqdm(smiles_and_pdb_id_list, desc="Cropping protein binding sites"): pred_protein_filepath = os.path.join( input_protein_structure_dir, - f"{pdb_id}_holo_aligned_esmfold_protein.pdb", + f"{pdb_id}_holo_aligned_predicted_protein.pdb", ) ref_protein_filepath = os.path.join(input_data_dir, pdb_id, f"{pdb_id}_protein.pdb") ref_ligand_filepath = os.path.join(input_data_dir, pdb_id, f"{pdb_id}_ligand.sdf") @@ -214,7 +214,7 @@ def save_cropped_protein_binding_site( binding_site_residue_indices, output_protein_structure_dir, pdb_id, - filename_midfix="_holo_aligned_esmfold", + filename_midfix="_holo_aligned_predicted", ) crop_protein_binding_site( ref_protein_filepath,