The octet rule in chemical space: generating virtual molecules

Area of Science:

• Computational chemistry
• Cheminformatics

Background:

• Existing virtual molecule generators often struggle with chemical validity and efficiency.
• Duplicate detection and generation of novel chemical entities remain challenges in computational chemistry.

Purpose of the Study:

• To develop a novel virtual molecule generator.
• To ensure the generation of chemically valid structures based on the octet rule.
• To introduce an efficient method for duplicate detection.

Main Methods:

• Implementation of a virtual molecule generator.
• Utilization of the octet rule for chemical validity.
• Development of a mesomer group key for rapid duplicate identification.

Main Results:

• The generator successfully produces valid chemical structures, adhering to the octet rule.
• A novel mesomer group key enables fast duplicate detection.
• The model demonstrates versatility by generating molecules with third-row elements and complex boron chemistry.
• An unexpected high prevalence of dipolar structures was observed in generated molecules.

Conclusions:

• The presented virtual molecule generator is simpler, faster, and more effective than existing approaches.
• The model avoids invalid chemistry and generates novel chemical structures.
• Its ability to handle complex chemistry and unexplored chemical spaces highlights its potential impact.