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    51 repositories

    • coconut

      Public
      COCONUT (COlleCtion of Open Natural prodUcTs): A comprehensive platform facilitating natural product research by providing data, tools, and services for deposition, curation, and reuse.
      cheminformaticsnatural-products
      PHP
      •1•17•46•1•Updated Jan 17, 2025Jan 17, 2025

    • toolminutes

      Public
      JavaScript
      •7•0•0•0•Updated Jan 15, 2025Jan 15, 2025

    • STOUT_WebApp

      Public
      Web application of STOUT V2.0 is a transformer-based tool that converts SMILES strings into IUPAC names facilitating chemical nomenclature.
      Vue
      •
      MIT License
      •1•0•0•0•Updated Jan 14, 2025Jan 14, 2025

    • cheminformatics-microservice

      Public
      This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.
      dockerchemistrycheminformaticsmicroservices-architecturefastapi-boilerplate
      Python
      •
      MIT License
      •4•31•14•0•Updated Jan 13, 2025Jan 13, 2025

    • DECIMER-Image_Transformer

      Public
      DECIMER Image Transformer is a deep-learning-based tool designed for automated recognition of chemical structure images. Leveraging transformer architectures, the model converts chemical images into SMILES strings, enabling the digitization of chemical data from scanned documents, literature, and patents.
      Python
      •
      MIT License
      •56•1•0•1•Updated Nov 21, 2024Nov 21, 2024

    • MORTAR

      Public
      MOlecule fRagmenTAtion fRamework
      Java
      •
      MIT License
      •3•0•0•0•Updated Nov 20, 2024Nov 20, 2024

    • DECIMER-Image-Classifier

      Public
      PureBasic
      •7•0•0•0•Updated Nov 1, 2024Nov 1, 2024

    • 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 augmentations) based on RDKit, CDK, Indigo and PIKAChU.
      Python
      •
      MIT License
      •10•0•0•0•Updated Oct 28, 2024Oct 28, 2024

    • 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
      •1•0•0•0•Updated Oct 25, 2024Oct 25, 2024

    • DECIMER.ai

      Public
      This repository contains the code for https://decimer.ai
      JavaScript
      •
      MIT License
      •8•1•0•0•Updated Oct 23, 2024Oct 23, 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 chemical structure datasets (SD files) in different aspects, e.g. size, overlap, molecular descriptor distributions, chemical space clustering, etc., most of which can be visually inspected.
      Jupyter Notebook
      •
      Other
      •4•7•2•1•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
      •1•0•0•0•Updated Aug 20, 2024Aug 20, 2024

    • cdk

      Public
      The Chemistry Development Kit
      Java
      •
      GNU Lesser General Public License v2.1
      •164•0•0•0•Updated Aug 1, 2024Aug 1, 2024

    • nmrium

      Public
      React component to display and process nuclear magnetic resonance (NMR) spectra.
      TypeScript
      •
      MIT License
      •26•0•0•0•Updated Jul 30, 2024Jul 30, 2024

    • ART2a-Clustering-for-Java

      Public
      Implementation of the ART2a fingerprint clustering algorithm in Java.
      Java
      •
      MIT License
      •2•0•0•0•Updated Jul 3, 2024Jul 3, 2024

    • 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
      •6•0•0•0•Updated Jul 3, 2024Jul 3, 2024

    • SugarRemoval

      Public
      The Sugar Removal Utility - An algorithmic approach for in silico removal of circular and linear sugars from molecular structures.
      Java
      •
      MIT License
      •2•0•0•0•Updated Jul 3, 2024Jul 3, 2024

    • DECIMER-Image-Segmentation

      Public
      https://decimer.ai
      Jupyter Notebook
      •
      MIT License
      •32•0•0•0•Updated Mar 4, 2024Mar 4, 2024

    • classify_homologues

      Public
      A cheminformatics algorithm to classify homologous chemical series
      Python
      •
      Apache License 2.0
      •5•0•0•0•Updated Jan 30, 2024Jan 30, 2024

    • GlycosylationStatistics

      Public
      Systematic detection of sugar moieties in COCONUT using the Sugar Removal Utility
      Jupyter Notebook
      •
      MIT License
      •1•0•0•0•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
      •1•0•0•0•Updated Dec 19, 2023Dec 19, 2023

    • FragmentFingerprints

      Public
      A library to generate fingerprints for molecular structures based on a set of fragments
      Java
      •
      MIT License
      •1•0•0•0•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
      •6•0•0•0•Updated Nov 3, 2023Nov 3, 2023

    • cloud-surge

      Public
      Massively parallel computation of chemical spaces in cloud environments with surge
      cheminformaticsdrug-discoverykubernetes-jobschemical-spaceschemical-structure-generatornew-drug-research
      Jupyter Notebook
      •
      MIT License
      •0•1•1•1•Updated Oct 13, 2023Oct 13, 2023

    • NaturalProductsOnline

      Public
      Website code for COCONUT
      JavaScript
      •11•0•0•0•Updated Oct 4, 2023Oct 4, 2023

    • Smiles-TO-iUpac-Translator

      Public
      NMT based SMILES to IUPAC Translator
      Python
      •
      MIT License
      •30•0•0•0•Updated Sep 14, 2023Sep 14, 2023

    • cheminformatics-be

      Public
      Cheminformatics browser extension brings a suite of powerful tools and features directly to your web pages.
      Vue
      •
      MIT License
      •2•0•0•0•Updated Sep 14, 2023Sep 14, 2023

    • lightweight-registration

      Public
      Python
      •
      MIT License
      •14•1•0•0•Updated Aug 29, 2023Aug 29, 2023

    • chemical_page_segmentation_dataset

      Public
      Artificial data generation for DECIMER-Segmentation
      Jupyter Notebook
      •
      MIT License
      •1•0•0•0•Updated Aug 22, 2023Aug 22, 2023

    • MAW

      Public
      Metabolome Annotation Workflow
      Jupyter Notebook
      •8•0•0•0•Updated Aug 3, 2023Aug 3, 2023