ClassyFire is a resource that allows you to automatically classify any chemical compound based on its structure. This is the repository for the ClassyFire API allows you to send requests to and pull information from the ClassyFire web server.

What is this repository for?

• Quick summary
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How do I get set up?

• Summary of set up
• Configuration
• Dependencies
• Database configuration
• How to run tests
• Deployment instructions

Contribution guidelines

• Writing tests
• Code review
• Other guidelines

Endpoints

##1. Entity##

Chemical compounds are represented by the Entity model, through which one can access the compound's structure-based classification.

###GET###

/entities/{entity_inchikey}

A chemical compound's classification can be retrieved in the JSON or XML format. The compound's information is accessed via the InChIkey as show in the following examples. In this example, the entity has the InChIKey=LABTWGUMFABVFG-ONEGZZNKSA-N.

curl -H "Accept: application/json" -H "Content-Type: application/json" -X GET http://classyfire.wishartlab.com/entities/BDAGIHXWWSANSR-UHFFFAOYSA-N.json

curl -H "Accept: application/xml" -H "Content-Type: application/xml" -X GET http://classyfire.wishartlab.com/entities/BDAGIHXWWSANSR-UHFFFAOYSA-N.xml

##2. Query##

The Query model represents the chemical structure to be classified. Its attributes are the query label and the query input.

The query label is an identifier

The query input contains the compound's identifier (optional) and its structural representation, separated by a comma. The chemical structure is represented either in the Daylight SMILES or the InChI format.

###POST### A query can be submitted using the POST method as demonstrated in the following example.

curl -d "query[label]=curl_test&query[query_input]=ID1,C(=O)O&submit=Submit query" http://classyfire.wishartlab.com/queries/

where the parameters are:

The query label: curl_test,

The entity identifier: ID1,

The entity's structure represented in the SMILES format: C(=O)O.

###GET###

/queries/{query_id}

The classification results can be retrieved via a GET method.

curl -H "Accept: application/json" -H "Content-Type: application/json" -X GET http://classyfire.wishartlab.com/queries/88.json

where the query id is 88 and the result is encoded in the JSON format.

The result can also be returned in the XML format.

curl -H "Accept: application/json" -H "Content-Type: application/json" -X GET http://classyfire.wishartlab.com/queries/88.xml

Directory Structure

• lib

Who do I talk to?

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