Protein Property & Function Prediction
Overview
Orchestrates VenusFactory predict tools: FASTA physicochemical features, PDB RSA/SASA/SS, and finetuned sequence-level / residue-level function heads (Ankh / ESM2 / ProtT5 adapters under ckpt/).
Project Tools (VenusFactory2)
| Tool | Args | When |
|---|---|---|
| calculate_physchem_from_fasta | fasta_file, optional out_dir |
Length, MW, pI, gravy, etc. |
| calculate_rsa_from_pdb | pdb_file, chain_id |
Relative solvent accessibility |
| calculate_sasa_from_pdb | pdb_file |
Absolute SASA |
| calculate_ss_from_pdb | pdb_file, chain_id |
Secondary structure |
| predict_protein_function | fasta_file, task, model_name |
Solubility, Optimal Temperature, … |
| predict_residue_function | fasta_file, task, model_name |
Activity / Binding / Conserved Site / Motif |
| predict_structure_esmfold | sequence |
Need PDB before RSA/SASA/SS |
Workflow
Properties from sequence
calculate_physchem_from_fasta- Optional
predict_protein_functionwith an explicittaskmatching platform dataset names.
Structure features
- Obtain PDB (
protein_structure_pipelineor user upload). - Run
calculate_rsa_from_pdb/calculate_sasa_from_pdb/calculate_ss_from_pdbas needed.
Residue sites
predict_residue_functionwith task in {Activity Site,Binding Site,Conserved Site,Motif}.- Cross-check with InterPro (
interpro_domain_annotation) before proposing edits to catalytic residues.
Common mistakes
- Inventing
tasknames not present in platformconstant.json/ ckpt mapping. - Running RSA tools on FASTA without a structure.
- Treating finetuned scores as wet-lab labels without reporting model/task.