Pinned Repositories
BasicClasses4COCONUT
This repository includes some basic classes such as fileReader for COCONUT.
ChemIcal-DatasEt-comparatoR
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.
cheminformatics-microservice
This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.
cloud-surge
Massively parallel computation of chemical spaces in cloud environments with surge
coconut
COCONUT (COlleCtion of Open Natural prodUcTs): A comprehensive platform facilitating natural product research by providing data, tools, and services for deposition, curation, and reuse.
DECIMER-Image_Transformer
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.
lightweight-registration
MORTAR
MOlecule fRagmenTAtion fRamework
sherlock
Web Services for Computer-Assisted Structure Elucidation (CASE)
surge
A Fast Chemical Graph Generator
Steinbeck-Lab's Repositories
Steinbeck-Lab/cheminformatics-microservice
This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.
Steinbeck-Lab/coconut
COCONUT (COlleCtion of Open Natural prodUcTs): A comprehensive platform facilitating natural product research by providing data, tools, and services for deposition, curation, and reuse.
Steinbeck-Lab/ChemIcal-DatasEt-comparatoR
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.
Steinbeck-Lab/cloud-surge
Massively parallel computation of chemical spaces in cloud environments with surge
Steinbeck-Lab/DECIMER-Image_Transformer
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.
Steinbeck-Lab/lightweight-registration
Steinbeck-Lab/ART2a-Clustering-for-Java
Implementation of the ART2a fingerprint clustering algorithm in Java.
Steinbeck-Lab/cdk
The Chemistry Development Kit
Steinbeck-Lab/DECIMER.ai
This repository contains the code for https://decimer.ai
Steinbeck-Lab/FragmentFingerprints
A library to generate fingerprints for molecular structures based on a set of fragments
Steinbeck-Lab/MORTAR
MOlecule fRagmenTAtion fRamework
Steinbeck-Lab/ScaffoldGenerator
A CDK-based library for generating Scaffold Trees and Scaffold Networks
Steinbeck-Lab/Smiles-TO-iUpac-Translator
NMT based SMILES to IUPAC Translator
Steinbeck-Lab/SugarRemoval
The Sugar Removal Utility - An algorithmic approach for in silico removal of circular and linear sugars from molecular structures.
Steinbeck-Lab/AutoNMR-An-Automated-Tool-for-NMR-Chemical-Shift-Calculations-using-NWChem
AutoNMR is a novel Python package designed to streamline and automate the workflow of NMR chemical shift calculations using NWChem.
Steinbeck-Lab/chemical_page_segmentation_dataset
Artificial data generation for DECIMER-Segmentation
Steinbeck-Lab/cheminf-jena-logos
This repository contains logos for the tools and projects created and maintained by the Steinbeck group at Friedrich-Schiller University, Jena.
Steinbeck-Lab/cheminformatics-be
Cheminformatics browser extension brings a suite of powerful tools and features directly to your web pages.
Steinbeck-Lab/classify_homologues
A cheminformatics algorithm to classify homologous chemical series
Steinbeck-Lab/DECIMER-Image-Classifier
Steinbeck-Lab/DECIMER-Image-Segmentation
https://decimer.ai
Steinbeck-Lab/ErtlFunctionalGroupsFinder
Open reimplementation of the Ertl algorithm for functional group identification based on the Chemistry Development Kit (CDK)
Steinbeck-Lab/GlycosylationStatistics
Systematic detection of sugar moieties in COCONUT using the Sugar Removal Utility
Steinbeck-Lab/MAW
Metabolome Annotation Workflow
Steinbeck-Lab/NaturalProductsOnline
Website code for COCONUT
Steinbeck-Lab/NMR_Chemical_Shift-Automation
Automated NMR Chemical Shift Calculation
Steinbeck-Lab/nmrium
React component to display and process nuclear magnetic resonance (NMR) spectra.
Steinbeck-Lab/RanDepict
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.
Steinbeck-Lab/scaffold-graph-vis
Basic utilities for visualising cdk-scaffold graphs using GraphStream
Steinbeck-Lab/toolminutes