Compound query formatting

compound-query-formatting

License: noncommercial — confirm your use is a permitted (noncommercial) purpose before applying; commercial use requires a separate license (see metadata.tool_license). <!-- asb-license-banner -->

Summary

Format chemical compound identifiers and structural representations into tab-separated newline-delimited input for submission to the ClassyFire API POST endpoint. This skill ensures compounds are correctly serialized for batch classification queries.

When to use

You have a set of chemical compounds (identified by name, SMILES, InChI, or other standard identifier) that you need to classify using ClassyFire, and you must prepare them as a single batch query body for the submit_query POST request.

When NOT to use

• Compounds are already stored in a ClassyFire query and you only need to retrieve results (use result polling instead).
• You are submitting a single compound query with immediate result retrieval (consider alternative endpoints if available).
• Your compounds lack valid structural representation or identifiers that ClassyFire recognizes.

Inputs

• List of compound identifiers (strings)
• List of chemical structure representations (SMILES, InChI, or IUPAC names)
• Query label (string)

Outputs

• Tab-separated newline-delimited compound query string (formatted request body)
• HTTP POST request to ClassyFire submit_query endpoint
• JSON response containing query ID and status

How to apply

Construct a query body by creating one line per compound, where each line contains a unique compound identifier (or label), followed by a tab character, followed by the chemical structure representation in SMILES, InChI, or IUPAC name format. Separate lines with newlines. Assign a descriptive query label to the entire batch. Pass this formatted string as the request body to the ClassyFire API submit_query POST endpoint using rest-client or equivalent HTTP client. The server will respond with a JSON object containing a query ID and initial status; parse this response to retrieve the query ID for downstream polling.

Related tools

• rest-client (HTTP client library for constructing and executing the POST request to ClassyFire API)
• ClassyFire API (Target API endpoint for receiving formatted compound queries and returning classification results) — bitbucket.org/wishartlab/classyfire_api
• Ruby (Programming environment for loading rest-client gem and executing the formatted query submission)

Examples

require 'rest-client'; body = "aspirin\tCC(=O)Oc1ccccc1C(=O)O\nibuprofen\tCC(C)Cc1ccc(cc1)C(C)C(=O)O"; response = RestClient.post('http://classyfire.wishartlab.com/queries', body, {params: {label: 'my_compounds'}}); puts response

Evaluation signals

• Each line in the query body contains exactly one tab character separating identifier and structure.
• Lines are separated by newlines with no extra whitespace or blank lines between compounds.
• All structure representations conform to SMILES, InChI, or IUPAC name syntax (validated by ClassyFire accept/reject response).
• HTTP response status is 200 or 201 and contains a valid JSON object with 'query_id' and 'status' fields.
• Query ID returned can be used in subsequent polling requests to retrieve classification results without error.

Limitations

• ClassyFire API may reject queries with invalid or unrecognized structure formats; ensure SMILES/InChI are well-formed.
• Batch size limits are not documented in the provided source; very large compound sets may need to be split into multiple queries.
• Tab-separated format is rigid; any embedded tabs in identifiers or structures will break line parsing.

Evidence

• [other] The submit_query method accepts a query label and tab-separated compound inputs (identifier and structural representation) separated by newlines: "The submit_query method accepts a query label and tab-separated compound inputs (identifier and structural representation) separated by newlines, formatted as individual lines where each line"
• [other] Construct a POST request with query label and tab-separated compound inputs: "Construct a POST request to the ClassyFire API submit_query endpoint with a query label and tab-separated compound inputs separated by newlines as the request body."
• [other] Execute the HTTP POST call and capture the JSON response containing the query ID and status: "Execute the HTTP POST call and capture the JSON response containing the query ID and status."
• [intro] ClassyFire is a resource that allows you to automatically classify any chemical compound based on its structure: "ClassyFire is a resource that allows you to automatically classify any chemical compound based on its structure"
• [intro] A query can be submitted using the POST method: "A query can be submitted using the POST method"