Repositories list

• 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

  •0•7•57•2•Updated Oct 14, 2024Oct 14, 2024

• cheminformatics-microservice

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

  dockerchemistrycheminformatics+ 2microservices-architecturefastapi-boilerplate

  Python

  •

  MIT License

  •3•28•15•0•Updated Oct 1, 2024Oct 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 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

• DECIMER.ai

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

  JavaScript

  •

  MIT License

  •8•0•0•0•Updated Sep 17, 2024Sep 17, 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

  •159•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

  •25•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

• MORTAR

  Public
  MOlecule fRagmenTAtion fRamework

  Java

  •

  MIT License

  •3•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

• toolminutes

  Public
  JavaScript

  •5•0•0•0•Updated Jul 2, 2024Jul 2, 2024

• DECIMER-Image-Segmentation

  Public
  https://decimer.ai

  Jupyter Notebook

  •

  MIT License

  •30•0•0•0•Updated Mar 4, 2024Mar 4, 2024

• DECIMER-Image_Transformer

  Public
  DECIMER 1.0: Deep Learning for Chemical Image Recognition using Transformers

  Python

  •

  MIT License

  •50•1•0•1•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-jobs+ 3chemical-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

  •24•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

• 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

  •9•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

• NMR_Chemical_Shift-Automation

  Public
  Automated NMR Chemical Shift Calculation

  Python

  •

  MIT License

  •1•0•0•0•Updated Jul 24, 2023Jul 24, 2023

• sherlock

  Public
  Web Services for Computer-Assisted Structure Elucidation (CASE)

  Java

  •

  MIT License

  •2•0•0•0•Updated Jun 22, 2023Jun 22, 2023

• casekit

  Public
  Computational library for Computer-Assisted Structure Elucidation (CASE).

  Java

  •

  GNU Lesser General Public License v2.1

  •3•0•0•0•Updated Jun 22, 2023Jun 22, 2023