diff --git a/conf/dbs.config b/conf/dbs.config index fbbcfd13..4ec169e8 100644 --- a/conf/dbs.config +++ b/conf/dbs.config @@ -49,7 +49,7 @@ params { ] // RoseTTAFold links - uniref30 = 'http://wwwuser.gwdg.de/~compbiol/uniclust/2020_06/UniRef30_2020_06_hhsuite.tar.gz' + uniref30 = 'http://wwwuser.gwdg.de/~compbiol/uniclust/2020_06/UniRef30_2020_06_hhsuite.tar.gz' pdb100 = 'https://files.ipd.uw.edu/pub/RoseTTAFold/pdb100_2021Mar03.tar.gz' // RoseTTAFold paths @@ -57,18 +57,6 @@ params { pdb100_path = "${params.rosettafold_all_atom_db}/pdb100_2021Mar03/*" bfd_rosettafold_all_atom_path = "${params.rosettafold_all_atom_db}/bfd/*" - // Helixfold3 links - uniclust30_link = 'https://storage.googleapis.com/alphafold-databases/casp14_versions/uniclust30_2018_08_hhsuite.tar.gz' - ccd_preprocessed_link = 'https://paddlehelix.bd.bcebos.com/HelixFold3/CCD/ccd_preprocessed_etkdg.pkl.gz' - rfam_link = 'https://paddlehelix.bd.bcebos.com/HelixFold3/MSA/Rfam-14.9_rep_seq.fasta' - helixfold3_init_models_link = 'https://paddlehelix.bd.bcebos.com/HelixFold3/params/HelixFold3-params-240814.zip' - - // Helixfold3 paths - uniclust30_path = "${params.helixfold3_db}/uniclust30/*" - ccd_preprocessed_path = "${params.helixfold3_db}/ccd_preprocessed_etkdg.pkl.gz" - rfam_path = "${params.helixfold3_db}/Rfam-14.9_rep_seq.fasta" - helixfold3_init_models_path = "${params.helixfold3_db}" - // Esmfold links esmfold_3B_v1 = 'https://dl.fbaipublicfiles.com/fair-esm/models/esmfold_3B_v1.pt' esm2_t36_3B_UR50D = 'https://dl.fbaipublicfiles.com/fair-esm/models/esm2_t36_3B_UR50D.pt' diff --git a/modules/local/run_rosettafold_all_atom.nf b/modules/local/run_rosettafold_all_atom.nf index 7f4fda0a..1b1006e9 100644 --- a/modules/local/run_rosettafold_all_atom.nf +++ b/modules/local/run_rosettafold_all_atom.nf @@ -1,5 +1,5 @@ /* - * Run RoseTTAFold_All_Atom + * Run RoseTTAFold_All_Atom */ process RUN_ROSETTAFOLD_ALL_ATOM { tag "$meta.id" @@ -18,7 +18,7 @@ process RUN_ROSETTAFOLD_ALL_ATOM { path ('bfd/*') path ('UniRef30_2020_06/*') path ('pdb100_2021Mar03/*') - + output: path ("${fasta.baseName}*") tuple val(meta), path ("${meta.id}_rosettafold_all_atom.pdb") , emit: main_pdb @@ -34,7 +34,6 @@ process RUN_ROSETTAFOLD_ALL_ATOM { ln -s /app/RoseTTAFold-All-Atom/* . mamba run --name RFAA python -m rf2aa.run_inference \ - loader_params.MAXCYCLE=1 \ checkpoint_path="/srv/scratch/sbf/rfaa/RFAA_paper_weights.pt" \ --config-dir /app/RoseTTAFold-All-Atom/rf2aa/config/inference \ --config-name "${fasta}"