diff --git a/ProteinCartography/filter_uniprot_hits.py b/ProteinCartography/filter_uniprot_hits.py index dca225c..1f4b3ce 100644 --- a/ProteinCartography/filter_uniprot_hits.py +++ b/ProteinCartography/filter_uniprot_hits.py @@ -30,6 +30,11 @@ def parse_args(): default="0", help="maximum protein length of proteins to keep. If set to 0, no upper limit is applied.", ) + parser.add_argument( + "--excluded-protids", + nargs="*", + help="a list of protids to exclude from the results", + ) args = parser.parse_args() return args @@ -42,6 +47,7 @@ def filter_results( filter_fragment=True, min_length=0, max_length=0, + excluded_protids=None, ): """ Takes an input uniprot_features.tsv file and filters the results based on fragment status, @@ -78,6 +84,11 @@ def filter_results( if max_length > 0: filtered_df = filtered_df[filtered_df["Length"].astype(int) < max_length] + if excluded_protids is None: + excluded_protids = [] + + filtered_df = filtered_df[~filtered_df["protid"].isin(excluded_protids)] + with open(output_file, "w+") as f: f.writelines([protid + "\n" for protid in filtered_df["protid"]]) @@ -88,6 +99,7 @@ def main(): args = parse_args() input_file = args.input output_file = args.output + excluded_protids = args.excluded_protids try: min_length = int(args.min_length) @@ -98,7 +110,13 @@ def main(): except (TypeError, ValueError): max_length = 0 - filter_results(input_file, output_file, min_length=min_length, max_length=max_length) + filter_results( + input_file, + output_file, + min_length=min_length, + max_length=max_length, + excluded_protids=excluded_protids, + ) if __name__ == "__main__": diff --git a/Snakefile b/Snakefile index 087267f..b1b492f 100644 --- a/Snakefile +++ b/Snakefile @@ -125,7 +125,7 @@ rule make_pdb: input: cds=input_dir / "{protid}.fasta", output: - pdb=input_dir / "{protid}.pdb", + pdb=pdb_download_dir / "{protid}.pdb", benchmark: output_dir / benchmarks_dir / "{protid}.make_pdb.txt" conda: @@ -150,6 +150,11 @@ rule copy_pdb: """ +# first try to copy any user-provided PDB files from the input directory; +# if they don't exist, generate them using make_pdb +ruleorder: copy_pdb > make_pdb + + rule run_blast: """ Using files located in the input directory, run `blastp` using the remote BLAST API. @@ -348,7 +353,7 @@ rule filter_uniprot_hits: "envs/pandas.yml" shell: """ - python ProteinCartography/filter_uniprot_hits.py -i {input} -o {output} -m {params.min_length} -M {params.max_length} + python ProteinCartography/filter_uniprot_hits.py -i {input} -o {output} -m {params.min_length} -M {params.max_length} --excluded-protids {PROTID} """