Steinbeck-Lab

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/surge

A Fast Chemical Graph Generator

Steinbeck-Lab/BasicClasses4COCONUT

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

Steinbeck-Lab/COCONUT-Legacy

Steinbeck-Lab/MAYGEN

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

Steinbeck-Lab/sherlock

Web Services for Computer-Assisted Structure Elucidation (CASE)

Steinbeck-Lab/sherlock-frontend

Frontend for Sherlock

Steinbeck-Lab/SugarRemovalWeb

Steinbeck-Lab/.github

Steinbeck-Lab/casekit

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

Steinbeck-Lab/cheminf-studio

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

Steinbeck-Lab/DECIMER-Image-to-SMILES

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

Steinbeck-Lab/Decimer-Python

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

Steinbeck-Lab/DECIMER_Short_Communication

Steinbeck-Lab/DECIMER_Web

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

Steinbeck-Lab/lotus-web

Code for LOTUS web

Steinbeck-Lab/MSC

Molecule Set Comparator (MSC)

Steinbeck-Lab/NPlsWeb

NaPLeS - Natural Product Likeness Scorer Web Application

Steinbeck-Lab/OCSR_Review

This repository contains the information related to the benchmark study on openly available OCSR tools

Steinbeck-Lab/Watermelon

Steinbeck-Lab/website