diff --git a/colabfold/mmseqs/search.py b/colabfold/mmseqs/search.py index 7355c7f3..030215a5 100644 --- a/colabfold/mmseqs/search.py +++ b/colabfold/mmseqs/search.py @@ -160,16 +160,17 @@ def mmseqs_search_monomer( elif use_env: logger.info(f"Skipping {metagenomic_db} search because bfd.mgnify30.metaeuk30.smag30.a3m already exists") - if use_templates and not base.joinpath("res_pdb.m8").with_suffix('.m8.dbtype').exists(): + if use_templates and not base.joinpath(f"{template_db}.m8").with_suffix('.m8.dbtype').exists(): run_mmseqs(mmseqs, ["search", base.joinpath("prof_res"), dbbase.joinpath(template_db), base.joinpath("res_pdb"), base.joinpath("tmp2"), "--db-load-mode", str(db_load_mode), "--threads", str(threads), "-s", "7.5", "-a", "-e", "0.1", "--prefilter-mode", str(prefilter_mode)]) run_mmseqs(mmseqs, ["convertalis", base.joinpath("prof_res"), dbbase.joinpath(f"{template_db}{dbSuffix3}"), base.joinpath("res_pdb"), - base.joinpath("res_pdb.m8"), "--format-output", + base.joinpath(f"{template_db}"), "--format-output", "query,target,fident,alnlen,mismatch,gapopen,qstart,qend,tstart,tend,evalue,bits,cigar", "--db-output", "1", "--db-load-mode", str(db_load_mode), "--threads", str(threads)]) + run_mmseqs(mmseqs, ["rmdb", base.joinpath("res_pdb")]) elif use_templates: - logger.info(f"Skipping {template_db} search because res_pdb.m8 already exists") + logger.info(f"Skipping {template_db} search because {template_db}.m8 already exists") if use_env: run_mmseqs(mmseqs, ["mergedbs", base.joinpath("qdb"), base.joinpath("final.a3m"), base.joinpath("uniref.a3m"), base.joinpath("bfd.mgnify30.metaeuk30.smag30.a3m")]) @@ -184,9 +185,9 @@ def mmseqs_search_monomer( run_mmseqs(mmseqs, ["rmdb", base.joinpath("final.a3m")]) if use_templates: - run_mmseqs(mmseqs, ["unpackdb", base.joinpath("res_pdb"), base.joinpath("."), "--unpack-name-mode", "0", "--unpack-suffix", ".m8"]) - if base.joinpath("res_pdb").exists(): - run_mmseqs(mmseqs, ["rmdb", base.joinpath("res_pdb")]) + run_mmseqs(mmseqs, ["unpackdb", base.joinpath(f"{template_db}"), base.joinpath("."), "--unpack-name-mode", "0", "--unpack-suffix", ".m8"]) + if base.joinpath(f"{template_db}").exists(): + run_mmseqs(mmseqs, ["rmdb", base.joinpath(f"{template_db}")]) run_mmseqs(mmseqs, ["rmdb", base.joinpath("prof_res")]) run_mmseqs(mmseqs, ["rmdb", base.joinpath("prof_res_h")])