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frankmtetwa

thermophysical-curator

by frankmtetwa

estimate_umansysprop

Predict thermophysical properties from a SMILES string using UManSysProp group-contribution methods, removing the need for the legacy web interface.

Instructions

Run UManSysProp group-contribution estimates without its legacy web UI.

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
smilesYes
temperature_kNo
critical_methodNonannoolal
boiling_point_methodNonannoolal

Output Schema

TableJSON Schema
NameRequiredDescriptionDefault

No arguments

Schema Changelog

Changes observed during successful MCP inspections.

  1. First observedv0.2.1

TDQS

C2.4/5.0
Behavior2/5

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

No annotations are provided, so the description carries the full behavioral burden. 'Run ... estimates' implies a computation rather than a mutation, but the description does not state side effects, permissions, determinism, error behavior, or whether it is read-only.

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

Conciseness2/5

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

The single sentence is concise and avoids filler, but it is too terse for a four-parameter scientific estimation tool. The description is under-specified rather than efficiently structured.

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

Completeness2/5

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

An output schema exists, so return values need not be described. However, with no annotations and 0% schema parameter coverage, the description omits essential input semantics and usage context needed to invoke the tool correctly.

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?

Schema description coverage is 0%, and the description does not mention any of the four parameters. It does not explain SMILES input, temperature, or method selection, leaving parameter meaning entirely undocumented.

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 names a specific verb ('Run') and a specific resource ('UManSysProp group-contribution estimates'), making the tool's core function clear. It distinguishes the tool from the legacy web UI, but does not distinguish it from sibling prediction tools such as predict_jrmpnn.

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

Usage Guidelines2/5

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

There is no guidance on when to use this tool versus alternatives, nor when not to use it. The phrase 'without its legacy web UI' implies a replacement for a web interface, but gives no sibling-tool routing or prerequisites.

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