ProtInterop.jl

Utilities for protein-model interoperability, data tables, and structure validation.

Install (development)

using Pkg
Pkg.develop(path="/Users/benmurrell/JuliaM3/MoleculeChecking/ProtInterop.jl")
using ProtInterop

Structure Checking

ProtInterop includes a contained submodule:

using ProtInterop
const SC = ProtInterop.StructureChecking

Basic usage

report = SC.check_structure("model.cif")
SC.print_issue_report(report)

Policy customization

policy = SC.CheckPolicy(
    clash=SC.ClashCheckPolicy(clash_tolerance=0.35, nucleic_local_exclusion=1),
    score=SC.ScorePolicy(inter_residue_pair_weight=0.45, overall_scale=20.0),
)
report = SC.check_structure("model.pdb"; policy=policy)

What it returns

• SC.StructureIssueReport with:
  • atom/residue counts
  • bond length issues
  • missing bond issues
  • clash issues + hotspots
  • aggregate IssueScores

Supported inputs

• .pdb, .ent, .cif, .mmcif

No Probe/Reduce binaries are required for core checker runtime.