Repositories list

• cheminformatics-microservice

  Public
  This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.

  dockerchemistrycheminformatics+ 5

  dockerchemistrycheminformaticsreactjsrdkitopenbabelmicroservices-architecturechemistry-development-kit

  TypeScript

  •

  MIT License

  •1010 forks•6464 stars•22 issues•66 pull requests•Updated Apr 16, 2026Apr 16, 2026

• coconut

  Public
  COCONUT (COlleCtion of Open Natural prodUcTs): A comprehensive platform facilitating natural product research by providing data, tools, and services for deposit…

  cheminformaticsnatural-products

  cheminformaticsnatural-products

  PHP

  •55 forks•5454 stars•7878 issues•44 pull requests•Updated Feb 25, 2026Feb 25, 2026

• .github

  Public
  00 forks•00 stars•00 issues•00 pull requests•Updated Feb 17, 2026Feb 17, 2026

• DECIMER-Image_Transformer

  Public
  DECIMER Image Transformer is a deep-learning-based tool designed for automated recognition of chemical structure images. Leveraging transformer architectures, t…

  Python

  •

  MIT License

  •7575 forks•11 star•00 issues•11 pull request•Updated Jan 28, 2026Jan 28, 2026

• DECIMER-Image-Segmentation

  Public
  https://decimer.ai

  Jupyter Notebook

  •

  MIT License

  •3838 forks•00 stars•00 issues•00 pull requests•Updated Jan 28, 2026Jan 28, 2026

• MORTAR

  Public
  MOlecule fRagmenTAtion fRamework

  Java

  •

  MIT License

  •44 forks•00 stars•00 issues•00 pull requests•Updated Jan 28, 2026Jan 28, 2026

• cdk

  Public
  The Chemistry Development Kit

  Java

  •

  GNU Lesser General Public License v2.1

  •175175 forks•00 stars•00 issues•00 pull requests•Updated Jan 6, 2026Jan 6, 2026

• FragmentFingerprints

  Public
  A library to generate fingerprints for molecular structures based on a set of fragments

  Java

  •

  Other

  •11 fork•00 stars•00 issues•00 pull requests•Updated Jan 6, 2026Jan 6, 2026

• ART2a-Clustering-for-Java

  Public
  Implementation of the ART2a fingerprint clustering algorithm in Java.

  Java

  •

  MIT License

  •22 forks•00 stars•00 issues•00 pull requests•Updated Nov 14, 2025Nov 14, 2025

• DECIMER.ai

  Public
  This repository contains the code for https://decimer.ai

  PHP

  •

  MIT License

  •1414 forks•5656 stars•55 issues•00 pull requests•Updated Nov 3, 2025Nov 3, 2025

• SugarRemoval

  Public
  The Sugar Removal Utility - An algorithmic approach for in silico removal of circular and linear sugars from molecular structures.

  Java

  •

  MIT License

  •22 forks•00 stars•00 issues•00 pull requests•Updated Oct 2, 2025Oct 2, 2025

• nmrium

  Public
  React component to display and process nuclear magnetic resonance (NMR) spectra.

  TypeScript

  •

  MIT License

  •3333 forks•00 stars•00 issues•00 pull requests•Updated Jun 17, 2025Jun 17, 2025

• toolminutes

  Public
  JavaScript

  •99 forks•00 stars•00 issues•00 pull requests•Updated May 5, 2025May 5, 2025

• ErtlFunctionalGroupsFinder

  Public
  Open reimplementation of the Ertl algorithm for functional group identification based on the Chemistry Development Kit (CDK)

  Java

  •

  GNU Lesser General Public License v2.1

  •77 forks•00 stars•00 issues•00 pull requests•Updated Feb 24, 2025Feb 24, 2025

• RanDepict

  Public
  This repository contains RanDepict, an easy-to-use utility to generate a big variety of chemical structure depictions (random depiction styles and image augment…

  Python

  •

  MIT License

  •1010 forks•00 stars•00 issues•11 pull request•Updated Feb 21, 2025Feb 21, 2025

• cheminf-jena-logos

  Public
  This repository contains logos for the tools and projects created and maintained by the Steinbeck group at Friedrich-Schiller University, Jena.

  MIT License

  •11 fork•00 stars•00 issues•00 pull requests•Updated Feb 5, 2025Feb 5, 2025

• DECIMER-Image-Classifier

  Public
  PureBasic

  •77 forks•00 stars•00 issues•00 pull requests•Updated Nov 1, 2024Nov 1, 2024

• ChemIcal-DatasEt-comparatoR

  Public
  ChemIcal DatasEt comparatoR (CIDER) is a Python package and ready-to-use Jupyter Notebook workflow which primarily utilizes RDKit to compare two or more chemica…

  Jupyter Notebook

  •

  Other

  •44 forks•99 stars•22 issues•11 pull request•Updated Sep 18, 2024Sep 18, 2024

• AutoNMR-An-Automated-Tool-for-NMR-Chemical-Shift-Calculations-using-NWChem

  Public
  AutoNMR is a novel Python package designed to streamline and automate the workflow of NMR chemical shift calculations using NWChem.

  Python

  •11 fork•00 stars•00 issues•00 pull requests•Updated Aug 20, 2024Aug 20, 2024

• classify_homologues

  Public
  A cheminformatics algorithm to classify homologous chemical series

  Python

  •

  Apache License 2.0

  •66 forks•00 stars•00 issues•00 pull requests•Updated Jan 30, 2024Jan 30, 2024

• GlycosylationStatistics

  Public
  Systematic detection of sugar moieties in COCONUT using the Sugar Removal Utility

  Jupyter Notebook

  •

  MIT License

  •11 fork•00 stars•00 issues•00 pull requests•Updated Jan 24, 2024Jan 24, 2024

• scaffold-graph-vis

  Public
  Basic utilities for visualising cdk-scaffold graphs using GraphStream

  Java

  •

  GNU Lesser General Public License v2.1

  •11 fork•00 stars•00 issues•00 pull requests•Updated Dec 19, 2023Dec 19, 2023

• ScaffoldGenerator

  Public
  A CDK-based library for generating Scaffold Trees and Scaffold Networks

  Java

  •

  GNU Lesser General Public License v2.1

  •66 forks•00 stars•00 issues•00 pull requests•Updated Nov 3, 2023Nov 3, 2023

• cloud-surge

  Public
  Massively parallel computation of chemical spaces in cloud environments with surge

  cheminformaticsdrug-discoverykubernetes-jobs+ 3

  cheminformaticsdrug-discoverykubernetes-jobschemical-spaceschemical-structure-generatornew-drug-research

  Jupyter Notebook

  •

  MIT License

  •00 forks•11 star•11 issue•11 pull request•Updated Oct 13, 2023Oct 13, 2023

• NaturalProductsOnline

  Public
  Website code for COCONUT

  JavaScript

  •1111 forks•00 stars•00 issues•00 pull requests•Updated Oct 4, 2023Oct 4, 2023

• cheminformatics-be

  Public
  Cheminformatics browser extension brings a suite of powerful tools and features directly to your web pages.

  Vue

  •

  MIT License

  •11 fork•00 stars•00 issues•00 pull requests•Updated Sep 14, 2023Sep 14, 2023

• lightweight-registration

  Public
  Python

  •

  MIT License

  •1919 forks•11 star•00 issues•00 pull requests•Updated Aug 29, 2023Aug 29, 2023

• chemical_page_segmentation_dataset

  Public
  Artificial data generation for DECIMER-Segmentation

  Jupyter Notebook

  •

  MIT License

  •11 fork•00 stars•00 issues•00 pull requests•Updated Aug 22, 2023Aug 22, 2023

• MAW

  Public
  Metabolome Annotation Workflow

  Jupyter Notebook

  •99 forks•00 stars•00 issues•00 pull requests•Updated Aug 3, 2023Aug 3, 2023

• NMR_Chemical_Shift-Automation

  Public
  Automated NMR Chemical Shift Calculation

  Python

  •

  MIT License

  •22 forks•00 stars•00 issues•00 pull requests•Updated Jul 24, 2023Jul 24, 2023