Introduction to MPDS API

MPDS API is an API for accessing molecular properties of chemical compounds and predicting their physical and biological properties. This API provides access to molecular descriptors and fingerprints for organic and inorganic compounds.

Authentication

Before making API requests, you need to register for an account on https://mpds.io/developer/, and generate API key. You can add this key in the HTTP header of each request you make by either setting it in the Authorization field or the x-api-key field.

API Endpoints

Compound Search

Endpoint: https://mpds.io/s/mf/{formula}/prop

Provides the properties of the supplied chemical formula.

fetch('https://mpds.io/s/mf/C12H22O11/prop', {
  method: 'GET',
  headers: {
    'x-api-key': 'YOUR_API_KEY_HERE',
  },
})
  .then((response) => response.json())
  .then((jsonData) => console.log(jsonData))
  .catch((error) => console.log(error));

Descriptors

Endpoint: https://mpds.io/descriptors

Provides a list of available descriptors for a given compound and their values.

fetch('https://mpds.io/descriptors', {
  method: 'POST',
  headers: {
    'Content-Type': 'application/json',
    'x-api-key': 'YOUR_API_KEY_HERE',
  },
  body: JSON.stringify({ formula: 'C12H22O11' }),
})
  .then((response) => response.json())
  .then((jsonData) => console.log(jsonData))
  .catch((error) => console.log(error));

Fingerprints

Endpoint: https://mpds.io/fingerprints

Provides a list of available fingerprints for a given compound and their values.

fetch('https://mpds.io/fingerprints', {
  method: 'POST',
  headers: {
    'Content-Type': 'application/json',
    'x-api-key': 'YOUR_API_KEY_HERE',
  },
  body: JSON.stringify({ formula: 'C12H22O11' }),
})
  .then((response) => response.json())
  .then((jsonData) => console.log(jsonData))
  .catch((error) => console.log(error));

Literature Search

Endpoint: https://mpds.io/literature/{query}

Provides literature references associated with the query.

fetch('https://mpds.io/literature/Antioxidant/10/1', {
  method: 'GET',
  headers: {
    'x-api-key': 'YOUR_API_KEY_HERE',
  },
})
  .then((response) => response.json())
  .then((jsonData) => console.log(jsonData))
  .catch((error) => console.log(error));

Conclusion

In summary, MPDS API provides developers with a rich set of tools for accessing molecular properties of chemical compounds. By providing easy-to-use endpoints for accessing molecular descriptors, fingerprints, and literature references, MPDS API makes it easy for developers to integrate these data into their projects.