• 05/04/2024
  • micro4allEDITOR
  • 0

 We are pleased to announce the release of jp²rt, a Java and Python package to Predict Retention Time, from NAICONS Srl laboratories. The package is available on GitHub.

It represents a modern reimplementation of the Retip application. Retip is a tool designed to predict the retention time of compounds based on their molecular structure. It employs machine learning regression models trained on molecular descriptors derived from a small set of compounds with experimentally determined retention times. jp²rt enhances feature computation efficiency using a Java parallel implementation and replaces the previous R-based machine learning code with a modern Python-based stack.

Key components include:

📌 jp²rt Java package: Enables rapid and reliable computation of molecular descriptors using the Chemistry Development Kit.

📌 jp²rt Python package: Facilitates model training and prediction using the scikit-learn machine learning library.

✨ For those using machine learning to predict retention times of small molecules within chromatographic analyses, we are sure this will speed up the process!

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