Tool to analyze multiple GCMS qualitative tables

Automating HPLC data analysis in Python

Tools developed by KLG - parsing of .sum files in qtaimExtract, reorientation in subreor

This repository contains codes and data related to the paper "FunQG: Molecular Representation Learning Via Quotient Graphs". A pre-print version of this paper is currently available at

Utility library to query functional group properties in molecules.