Spaces of mathematical chemistry.

Area of Science:

• Mathematical Chemistry
• Computational Chemistry
• Cheminformatics

Background:

• Current research in mathematical chemistry often focuses on graph theory and quantum chemistry.
• There is a need to expand the scope of mathematical chemistry to encompass broader aspects of chemical information.

Purpose of the Study:

• To explore five distinct mathematical chemistry spaces and their interconnections.
• To inspire novel research directions in mathematical chemistry.
• To provide a unified framework for understanding chemical information.

Main Methods:

• Conceptual exploration of five defined mathematical chemistry spaces: chemical space, reaction conditions space, reaction grammars space, substance properties space, and substance representations space.
• Analysis of the interrelationships and dependencies between these spaces.

Main Results:

• Identification and definition of five key mathematical chemistry spaces.
• Demonstration of the interconnectedness between these spaces, highlighting their synergistic potential.
• Establishment of a foundational framework for a more comprehensive mathematical chemistry.

Conclusions:

• The five explored mathematical chemistry spaces offer a rich landscape for future research.
• Interdisciplinary approaches integrating these spaces can advance chemical understanding and discovery.
• This work expands the conceptual boundaries of mathematical chemistry beyond traditional areas.