DOPtools: a Python platform for descriptor calculation and model optimization

2025/01/01 by Said Byadi, Philippe Gantzer, Timur Gimadiev +1 · 1 voice · 1 citation
Computer Science · Engineering · #Advanced Data Processing Techniques #Computational Physics and Python Applications

paper · pdf · doi:10.1039/d4dd00399c

openalex publication_date 2025/01/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/13

Abstract

The DOPtools (Descriptors and Optimization tools) platform is a Python library for the calculation of chemical descriptors, hyperparameter optimization, and building and validation of QSPR models.

Cited by

• Automated synthesis and fragment descriptor-based machine learning for retention time prediction in supercritical fluid chromatography

Discussions

• Today's featured article by Sidorov et al. introduces the DOPtools Python library for calculation of chemical descriptors, hyperparameter optimization, and building and validation of QSPR models. Read [bsky, 3 points, 0 comments]

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