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kruvelab / ionization_efficiency_without_structure

A model to evaluate the LC/ESI/HRMS response of compounds from their structure and use of this model for quantification in non-targeted analysis.

R 2 2 Updated Apr 26, 2024

ecrl / padelpy

A Python wrapper for PaDEL-Descriptor software

Python 191 35 Updated Nov 10, 2023

dimitriabrahamsson / expert-octo-spork

Jupyter Notebook 3 Updated Mar 17, 2020