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CyBy2: a strongly typed, purely functional framework for chemical data management
1ZHAW Zurich University of Applied Sciences, Einsiedlerstrasse 31, 8820, Wädenswil, Switzerland.
Journal of Cheminformatics
|January 12, 2021
Summary
CyBy2 is a flexible chemical data management framework for organic and medicinal chemistry research. It offers powerful querying and visualization tools, enhancing research efficiency and data integrity.
Area of Science:
- Chemistry
- Computer Science
- Software Engineering
Background:
- Chemical data management is crucial for organic and medicinal chemistry research.
- Existing solutions may lack the flexibility required by diverse research groups.
- A need exists for robust, adaptable, and user-friendly chemical informatics tools.
Purpose of the Study:
- To develop CyBy2, a versatile chemical data management framework.
- To provide a functional HTTP server and web client with querying and visualization capabilities.
- To demonstrate the advantages of a purely functional approach and a single codebase for development.
Main Methods:
- Developed CyBy2 using Scala, a purely functional programming language.
- Implemented a functional HTTP server and a single-page web client.
- Utilized type-level specifications for implementation correctness and refactoring confidence.
Main Results:
- CyBy2 offers a flexible data model catering to diverse research needs.
- The framework includes powerful querying and visualization tools for chemical data.
- A single codebase generates server, client, and documentation, streamlining development.
Conclusions:
- CyBy2 provides an adaptable and robust solution for chemical data management.
- The purely functional approach enhances code correctness and maintainability.
- CyBy2 offers advantages over existing open-source solutions in flexibility and integrated development.
Keywords:
Chemical data managementFunctional programmingLab inventoryMedicinal chemistryScalaType driven developmentMore Related Videos
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