Add the option to exclude custom sequences

proteinflow/__init__.py

@@ -438,6 +438,7 @@ def split_data(
     ignore_existing=False,
     min_seq_id=0.3,
     exclude_chains=None,
+    exclude_chains_file=None,
     exclude_threshold=0.7,
     exclude_clusters=False,
     exclude_based_on_cdr=None,
@@ -485,6 +486,8 @@ def split_data(
         minimum sequence identity for `mmseqs`
     exclude_chains : list of str, optional
         a list of chains (`{pdb_id}-{chain_id}`) to exclude from the splitting (e.g. `["1A2B-A", "1A2B-B"]`); chain id is the author chain id
+    exclude_chains_file : str, optional
+        path to a file containing the sequences to exclude, one sequence per line
     exclude_threshold : float in [0, 1], default 0.7
         the sequence similarity threshold for excluding chains
     exclude_clusters : bool, default False
@@ -509,16 +512,17 @@ def split_data(
     temp_folder = os.path.join(tempfile.gettempdir(), "proteinflow")
     if not os.path.exists(temp_folder):
         os.makedirs(temp_folder)
-    if exclude_chains is None or len(exclude_chains) == 0:
-        excluded_biounits = []
-    else:
+    if exclude_chains_file is not None or exclude_chains is not None:
         excluded_biounits = _get_excluded_files(
             tag,
             local_datasets_folder,
             temp_folder,
             exclude_chains,
+            exclude_chains_file,
             exclude_threshold,
         )
+    else:
+        excluded_biounits = []
     if exclude_chains_without_ligands:
         excluded_biounits += _exclude_files_with_no_ligand(
             tag,

proteinflow/cli.py

@@ -255,6 +255,11 @@ def generate(**kwargs):
     type=str,
     help="Exclude specific chains from the dataset ({pdb_id}-{chain_id}, e.g. -e 1a2b-A)",
 )
+@click.option(
+    "--exclude_chains_file",
+    type=str,
+    help="Exclude specific chains from the dataset (path to a file containing the sequences to exclude, one sequence per line)",
+)
 @click.option(
     "--exclude_threshold",
     default=0.7,

proteinflow/split/__init__.py

@@ -142,8 +142,6 @@ def _read_clusters(tmp_folder, cdr=None):
 
         for k in cluster_pdb_dict.keys():
             cluster_pdb_dict[k] = np.unique(cluster_pdb_dict[k])
-    print(f"{cluster_dict=}")
-    print(f"{cluster_pdb_dict=}")
 
     return cluster_dict, cluster_pdb_dict
 
@@ -1304,7 +1302,12 @@ def _get_split_dictionaries(
 
 
 def _get_excluded_files(
-    tag, local_datasets_folder, tmp_folder, exclude_chains, exclude_threshold
+    tag,
+    local_datasets_folder,
+    tmp_folder,
+    exclude_chains,
+    exclude_chains_file,
+    exclude_threshold,
 ):
     """Get a list of files to exclude from the dataset.
 
@@ -1321,6 +1324,8 @@ def _get_excluded_files(
         the path to the folder that stores temporary files
     exclude_chains : list of str, optional
         a list of chains (`{pdb_id}-{chain_id}`) to exclude from the splitting (e.g. `["1A2B-A", "1A2B-B"]`); chain id is the author chain id
+    exclude_chains_file : str, optional
+        path to a file containing the sequences to exclude, one sequence per line
     exclude_threshold : float in [0, 1], default 0.7
         the sequence similarity threshold for excluding chains
 
@@ -1339,6 +1344,9 @@ def _get_excluded_files(
         chains = PDBEntry.parse_fasta(outfnm)
         sequences.append(chains[chain_id])
         os.remove(outfnm)
+    if exclude_chains_file is not None:
+        with open(exclude_chains_file) as f:
+            sequences += [line.strip() for line in f.readlines()]
 
     # iterate over files in the dataset to check similarity
     print("Checking excluded chains similarity...")
@@ -1365,6 +1373,7 @@ def _get_excluded_files(
                 break
 
     # return list of biounits to exclude
+    print(f"{exclude_biounits=}")
     return exclude_biounits