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reinvent_test_scoring_component

Smoke-test a REINVENT4 scoring plugin on sample SMILES to verify it returns valid numerical scores before running reinforcement learning.

Instructions

Smoke-test a comp_*.py plugin on sample SMILES without running RL.

Loads the plugin (catching import errors), instantiates the tagged component, calls it on a mix of valid + invalid SMILES, and asserts the REINVENT4 plugin contract (returns ComponentResults with np.ndarray of floats, correct length, NaN for invalid inputs).

Use this after manually editing a comp_*.py, or to re-verify with custom SMILES / parameters. For freshly generated files, the smoke test is already auto-run by reinvent_custom_scoring_component.

Args: file_path: Absolute path to the comp_*.py file (must live under .../reinvent_plugins/components/ so relative imports resolve). test_smiles: SMILES to score. Defaults to a built-in mix of valid + invalid + edge cases. params: Per-endpoint parameter values, e.g. {"threshold": 0.5}. class_name: Component class name. Auto-detected when omitted.

Returns: dict with status (pass/fail), errors, warnings, per-SMILES scores, timing_ms_per_mol, and ready_for_rl flag.

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
paramsNo
file_pathYes
class_nameNo
test_smilesNo
Behavior5/5

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

No annotations are provided, so the description fully carries the burden. It discloses key behaviors: catching import errors, instantiating the component, testing valid and invalid SMILES, asserting the REINVENT4 plugin contract (returns ComponentResults with np.ndarray of floats, correct length, NaN for invalid inputs), and returning a structured dict. This is thorough and sets accurate expectations.

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

Conciseness5/5

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

The description is well-structured with a purpose statement, usage context, and an Args/Returns breakdown. It is dense but every sentence contributes relevant information. The front-loaded main purpose makes it easy to scan.

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

Completeness5/5

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

Given the tool's complexity (plugin testing with contract assertions) and the lack of annotations or output schema, the description is remarkably complete. It covers the workflow, edge cases (invalid SMILES), return fields, and relationship to the sibling tool that auto-runs smoke tests.

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

Parameters5/5

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

Schema description coverage is 0%, but the description provides meaningful details for every parameter: file_path includes a path constraint, test_smiles explains default behavior, params gives an example, and class_name notes auto-detection. This adds significant value beyond the bare schema.

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

Purpose5/5

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

The first sentence clearly states the tool's function: 'Smoke-test a comp_*.py plugin on sample SMILES without running RL.' It uses a specific verb ('smoke-test'), identifies the resource (comp_*.py plugin), and distinguishes it from sibling tools like reinvent_custom_scoring_component and the RL-running tools.

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

Usage Guidelines5/5

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

The description explicitly states when to use the tool ('after manually editing a comp_*.py, or to re-verify with custom SMILES / parameters') and when not to ('For freshly generated files, the smoke test is already auto-run by reinvent_custom_scoring_component'). This provides clear guidance and an exclusion.

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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