Chemical Descriptors Library (CDL): a generic, open source software library for chemical informatics

Area of Science:

• Cheminformatics
• Computational Chemistry
• Software Engineering

Background:

• Development of specialized software libraries is crucial for advancing chemical informatics.
• Existing tools may lack flexibility or reusability for diverse cheminformatics tasks.
• A need exists for a robust, open-source library for molecular graph manipulation.

Purpose of the Study:

• Introduce the Chemical Descriptors Library (CDL), an open-source software library for chemical informatics.
• Describe the generic interface for molecular graph traversal and property access.
• Present algorithms developed using CDL, including parsers, writers, fingerprints, and search functionalities.

Main Methods:

• Developed a generic, open-source software library using standard-compliant C++.
• Implemented a flexible interface for molecular graph structure traversal and property access.
• Created and evaluated cheminformatics algorithms (parsers, writers, fingerprints, substructure/SMARTS search) using the CDL.

Main Results:

• The CDL provides a flexible, reusable, and maintainable interface for chemical informatics.
• Algorithms developed using CDL demonstrated effective performance on datasets of varying sizes (1,000 to 100,000 molecules).
• Complexity analysis and processing times for the algorithms are presented and discussed.

Conclusions:

• The Chemical Descriptors Library (CDL) is a valuable open-source tool for cheminformatics research and development.
• Its generic interface facilitates the creation of diverse and efficient chemical informatics algorithms.
• CDL enhances flexibility, reusability, and maintainability in computational chemistry software.