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art2a-clustering-for-java

Implementation of the ART2a fingerprint clustering algorithm in Java.

basicclasses4coconut

This repository includes some basic classes such as fileReader for COCONUT.

casekit

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

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.

chemical_page_segmentation_dataset

Artificial data generation for DECIMER-Segmentation

cheminf-jena-logos

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

cheminf-studio

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

cheminformatics-be

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

cheminformatics-microservice

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

classify_homologues

A cheminformatics algorithm to classify homologous chemical series

cloud-surge

Massively parallel computation of chemical spaces in cloud environments with surge

coconut-docs

coconut-legacy

decimer-image-classifier

decimer-image-segmentation

https://decimer.ai

decimer-image-to-smiles

The repository contains the network and the related scripts for encoder-decoder based Chemical Image Recognition

decimer-image_transformer

DECIMER 1.0: Deep Learning for Chemical Image Recognition using Transformers

decimer-python

Deep Learning for Chemical Image Recognition (DECIMER) - Python scripts

decimer.ai

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

decimer_short_communication

decimer_web

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

ertlfunctionalgroupsfinder

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

fragmentfingerprints

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

glycosylationstatistics

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

lightweight-registration

lotus-web

Code for LOTUS web

maw

Metabolome Annotation Workflow

maygen

MAYGEN is an open source chemical structure generator based on the orderly graph generation method.

mortar

MOlecule fRagmenTAtion fRamework