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OpenAI Dynamic Function Calling for Real-Time Cheminformatics Molecular Analysis

Abhik Seal
5 min readJun 14, 2024

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Recently, I came to know from my Lynx Analytics colleague Marton , about function calling feature in OpenAI, which is an impressive addition for building chat applications. This functionality can be particularly beneficial for incorporating AI chat features into computational chemistry or various phases of drug discovery. As a cheminformatician, I aim to explore and demonstrate how this feature can be leveraged for interactive conversations with GPT, utilizing molecular information. I believe experts have already utilized this feature in their tools, this post is for those amateurs and new to this field who will find this usage interesting when building their apps .

Function calling using OpenAI

Function calling is designed to allow a model (such as one provided by OpenAI) to dynamically execute specific functions based on user queries. This approach is useful for several reasons:

  1. Real-Time Data Access: This feature overcomes the challenge of knowledge cutoffs by enabling real-time and dynamic data retrieval and processing, ensuring that the AI’s responses are up-to-date and relevant.
  2. Enhanced API Integration: It facilitates communication with both internal and external APIs, allowing seamless information exchange and functional integration across various software systems.

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Abhik Seal
Abhik Seal

Written by Abhik Seal

Data Science / Cheminformatician x-AbbVie , I try to make complicated things looks easier and understandable www.linkedin.com/in/abseal/

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