AlphaPulldown je Python paket koji usmjerava zaslone interakcije protein-protein i modeliranje visoke propusnosti oligomera višeg reda pomoću AlphaFold-Multimera:
Verzija | Modul | Supek | Padobran |
---|---|---|---|
0.30.7 | scientific/alphapulldown/0.30.7 | ||
1.0.4 | scientific/alphapulldown/1.0.4 |
Primjer je rađen prema: https://github.com/KosinskiLab/AlphaPulldown/blob/main/example_1.md
Testni podaci: https://github.com/KosinskiLab/AlphaPulldown/blob/main/example_data/example_1_sequences_shorter.fasta
#PBS -N alphapulldown-MSA #PBS -q cpu #PBS -l select=1:ncpus=8:mem=40GB cd $PBS_O_WORKDIR module load scientific/alphapulldown/0.30.7 alphapulldown.sh create_individual_features.py --fasta_paths=baits.fasta,example_1_sequences_shorter.fasta --data_dir=$ALPHADB --save_msa_files=False --output_dir=out --use_precomputed_msas=False --max_template_date=2023-11-11 --skip_existing=False |
#PBS -N alphapulldown-predict #PBS -q gpu #PBS -l select=1:ncpus=8:mem=40GB:ngpus=1 cd $PBS_O_WORKDIR module load scientific/alphapulldown/0.30.7 alphapulldown.sh run_multimer_jobs.py --mode=pulldown --num_cycle=3 --num_predictions_per_model=1 --output_path=<output directory> --data_dir=$ALPHADB --protein_lists=baits.txt,candidates.txt --monomer_objects_dir=out --job_index=1 |