ChemPrice, a Python Package for Automated Chemical Price Search

Abstract

The open-access movement in chemistry has led to a surge in publicly accessible data repositories such as PubChem and ChemSpider, housing more than 100 million chemical compounds. These repositories are invaluable for large-scale virtual screening but lack crucial pricing information, a vital economic aspect influencing commercial decisions. Currently, these databases merely provide hyperlinks to vendor websites for pricing details, necessitating manual exploration due to the diverse structures of vendor websites, making automated data extraction impractical. To tackle this challenge, we introduce ChemPrice, a Python package that streamlines the collection of pricing data through the integration of ChemSpace, Mcule, and Molport platforms that provide up-to-date price information from over 100 suppliers. ChemPrice standardizes pricing units, offering consolidated and best-pricing information for specified compounds. Its modular design facilitates integration into automated virtual screening workflows, and a user-friendly web interface caters to those with limited coding skills, enabling easy compound list uploading and pricing data retrieval. This innovation addresses the complexity of collecting compound prices and enables integration into the virtual screening code workflows, providing a valuable resource for a wide community of users seeking comprehensive and up-to-date pricing information to enhance their decision-making processes.