KosinskiLab / AlphaPulldown

https://doi.org/10.1093/bioinformatics/btac749
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Add --threshold_clashes and --plddt_threshold to the TrueMultimer quick mode #464

Open jkosinski opened 1 day ago

jkosinski commented 1 day ago

Currently, --threshold_clashes and --plddt_threshold are options for the default TrueMultimer mode with create_individual_features.py but it would be actually very useful to have it as arguments for run_multimer_jobs.py in --multimeric_template quick mode. A common application is to remove clashes of models from other methods or AlphaFold3 (which often leaves clashes).

DimaMolod commented 1 day ago

@jkosinski what are the advantages of using 'quick' mode? You can already use AF3&2 models with 'default' mode, don't have to do realignments for template sequence manually after removing overlapping residues and is not much slower actually.

jkosinski commented 1 day ago

Speed, ease of use, and no need for MSAs present, but quick_mode works only for cases where the template sequence is similar or identical. Let's discuss the truemultimer "enhancement" features later offline, for now just putting them to remember.