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Cheminformatics Microservice: unifying access to open cheminformatics toolkits.

Venkata Chandrasekhar1, Nisha Sharma1, Jonas Schaub1

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This study introduces the Cheminformatics Microservice, an open-source tool simplifying access to RDKit, CDK, and Open Babel functionalities. It addresses challenges in adopting cheminformatics toolkits for researchers and developers.

Keywords:
CDKCheminformaticsMicroserviceOpen BabelRDKitToolkits

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Area of Science:

  • Computational chemistry
  • Cheminformatics software development

Background:

  • Advancements in open-source cheminformatics toolkits offer powerful capabilities.
  • Challenges exist in adopting these toolkits due to installation, setup, and compatibility issues.

Purpose of the Study:

  • To present an open-source Cheminformatics Microservice.
  • To provide a unified interface for multiple cheminformatics toolkits.
  • To simplify integration into existing workflows.

Main Methods:

  • Developed a microservice using FastAPI and Docker containerization.
  • Integrated functionalities from RDKit, Chemistry Development Kit (CDK), and Open Babel.
  • Included advanced features like structure generation and Optical Chemical Structure Recognition (OCSR).

Main Results:

  • The microservice offers a unified API for common cheminformatics tasks.
  • It simplifies the use of multiple cheminformatics toolkits.
  • The service is scalable, extensible, and easily integrated.

Conclusions:

  • The Cheminformatics Microservice overcomes adoption challenges for cheminformatics toolkits.
  • It facilitates seamless integration and extensibility for developers.
  • Publicly available resources promote wider adoption and development.