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collision-cross-section

Here are 3 public repositories matching this topic...

pnnl / isicle

In silico chemical library engine for high-accuracy chemical property prediction

molecular-dynamics density-functional-theory computational-chemistry high-performance-computing quantum-chemistry metabolomics ion-mobility chemical-shifts standards-free collision-cross-section

Updated May 2, 2025
Python

enveda / ccs-prediction

Evaluating the generalizability of graph neural networks for predicting collision cross section

deep-learning mass-spectrometry collision-cross-section gnn

Updated Oct 30, 2024
Jupyter Notebook

mitkeng / episcia

An application for anomalous ESI and APCI ionization screening

machine-learning computational-chemistry mass-spectrometry molecular-modeling ion-mobility-spectrometry collision-cross-section

Updated Apr 6, 2025

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