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functional-groups

Here are 5 public repositories matching this topic...

mpecchi / gcms_data_analysis

Tool to analyze multiple GCMS qualitative tables

calibration data-analysis mass-spectrometry gcms tanimoto gas-chromatography biofuels functional-groups

Updated Aug 29, 2024
Python

mpecchi / hplc_data_analysis

Automating HPLC data analysis in Python

cheminformatics data-analysis hplc liquid-chromatography functional-groups

Updated Jul 2, 2024
Python

klausweinbauer / FGUtils

Utility library to query functional group properties in molecules.

rdkit molecular-graph functional-groups

Updated Jan 26, 2026
Python

kmlefran / subproptools

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

qtaim functional-groups

Updated Jul 3, 2024
Python

zahta / funqg

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

deep-learning graph-neural-netowrks molecular-property-prediction molecular-representation-learning functional-groups

Updated Mar 22, 2023
Python

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