2.7 KiB

Raw Blame History

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
Version
Learn Markdown

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

##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 -is http://localhost:3000/queries.json -X POST -d '{"label":"curl_test","query_input":"MOL1,CCCOCC\nMOL2,COCC=CCCC"}' -H "Content-Type: application/json"

where the parameters are:

The query label: curl_test,

The entity identifiers: ID1,ID2

The entity's structure represented in the SMILES format: CCCOCC and COCC=CCCC.

###GET###

/queries/{query_id}

The classification results can be retrieved via a GET method in the JSON or XML format.

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.

Directory Structure

Who do I talk to?

Repo owner or admin
Other community or team contact

2.7 KiB Raw Blame History