NLM-CHEMSORT: an algorithm and computer program for sorting chemical names.

Area of Science:

• Computational Chemistry
• Cheminformatics
• Data Management

Background:

• Accurate and efficient sorting of chemical nomenclature is crucial for database management and information retrieval.
• Existing methods may struggle with the complexity and variety of chemical names (common, generic, trivial, systematic, code numbers).

Purpose of the Study:

• To develop and validate an algorithm for logically sequencing medium-size lists of chemical names.
• To create a robust sorting mechanism that handles various chemical naming conventions.

Main Methods:

• Development of a novel algorithm for chemical name sorting.
• Generation of an 80-character primary sort key (alphabetic) and a 16-character secondary sort key (alphanumeric).
• Keys are generated dynamically, avoiding increased permanent storage requirements.

Main Results:

• The algorithm successfully sorted over 99.5% of 3767 chemical names in its initial application.
• Minor algorithm refinements improved success rates to over 99.9% for the same dataset.
• The sorting process, utilizing primary and secondary keys, yields logical sequences.

Conclusions:

• The developed algorithm provides a highly accurate and efficient solution for sorting complex chemical name lists.
• Dynamic key generation offers a storage-efficient approach to chemical nomenclature management.
• This method enhances the organization and accessibility of chemical information.