Tool to analyze multiple GCMS qualitative tables
Automating HPLC data analysis in Python
Utility library to query functional group properties in molecules.
Tools developed by KLG - parsing of .sum files in qtaimExtract, reorientation in subreor
An accurate, rule-based molecular functional group detection script for PDB structures
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
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