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Compute Topological Fingerprint (TDA)

compute_topology_fingerprint
Read-onlyIdempotent

Compute a topological fingerprint of a protein structure using persistent homology to extract Betti numbers and a 64-dimensional vector capturing connectivity, loops, and cavities.

Instructions

Compute a topological fingerprint for a protein structure.

Uses persistent homology (Vietoris-Rips filtration) over the Cα coordinate cloud to derive a 64-dimensional fingerprint vector and Betti numbers β₀, β₁, β₂. Requires gudhi (install with pip install alphafold-sovereign-mcp[tda]); without gudhi, a coarse fallback runs that does not compute persistent homology (see _fallback_tda_fingerprint).

What the Betti numbers count, intuitively:

  • β₀ — connected components of the Vietoris-Rips complex at the chosen filtration scale. Distinguishes single-domain from multi-domain or fragmented chains.

  • β₁ — 1-dimensional holes / loops. Picks up ring-like topology (e.g. β-barrels, large macrocycles).

  • β₂ — 2-dimensional voids. Picks up enclosed cavities.

Topological features are invariant to rigid-body rotation and translation. They are not a substitute for sequence alignment, RMSD, or functional homology assessment; they are a coarse, geometry-only summary.

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
paramsYes

Output Schema

TableJSON Schema
NameRequiredDescriptionDefault

No arguments

Behavior4/5

Does the description disclose side effects, auth requirements, rate limits, or destructive behavior?

Annotations already indicate readOnlyHint and idempotentHint, but the description adds significant behavioral context: it explains the need for gudhi, the fallback behavior, the meaning of Betti numbers, invariance properties, and limitations. This provides valuable transparency beyond the annotations.

Agents need to know what a tool does to the world before calling it. Descriptions should go beyond structured annotations to explain consequences.

Conciseness3/5

Is the description appropriately sized, front-loaded, and free of redundancy?

The description is fairly detailed but somewhat verbose, with bullet points and separate sections. While well-structured, it includes several sentences that could be condensed without losing clarity, such as the enumeration of Betti number interpretations.

Shorter descriptions cost fewer tokens and are easier for agents to parse. Every sentence should earn its place.

Completeness4/5

Given the tool's complexity, does the description cover enough for an agent to succeed on first attempt?

Given the complexity of topological fingerprinting, the description covers the algorithm (persistent homology), output format (64-dimensional vector + Betti numbers), interpretation of Betti numbers, invariance properties, dependencies (gudhi), fallback behavior, and limitations. An output schema exists, so return value details are not needed. The description is thorough.

Complex tools with many parameters or behaviors need more documentation. Simple tools need less. This dimension scales expectations accordingly.

Parameters1/5

Does the description clarify parameter syntax, constraints, interactions, or defaults beyond what the schema provides?

The description does not describe the single parameter 'uniprot_id' at all, despite the schema having a description. With schema description coverage at 0%, the description must compensate but fails to do so, leaving the agent with no additional information about the parameter's meaning or usage.

Input schemas describe structure but not intent. Descriptions should explain non-obvious parameter relationships and valid value ranges.

Purpose4/5

Does the description clearly state what the tool does and how it differs from similar tools?

The description clearly states the tool computes a topological fingerprint using persistent homology, specifying output dimensions and Betti numbers. The verb 'compute' and resource 'topological fingerprint' are specific. However, it does not explicitly differentiate from sibling tools like compare_proteins_topologically, which may use this fingerprint.

Agents choose between tools based on descriptions. A clear purpose with a specific verb and resource helps agents select the right tool.

Usage Guidelines3/5

Does the description explain when to use this tool, when not to, or what alternatives exist?

The description implies usage context by noting that topological features are not a substitute for sequence alignment, RMSD, or functional homology. It mentions a fallback if gudhi is missing. However, there is no explicit statement about when to use this tool versus alternatives, making the guidance implicit rather than actionable.

Agents often have multiple tools that could apply. Explicit usage guidance like "use X instead of Y when Z" prevents misuse.

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