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basicclasses4coconut

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

bozen-tputorial

Toying around with TPU on GKE

cdk.github.io

CDK Landing Page

centres

Perception and labelling of stereogenic centres in chemical structures

chembl_structure_pipeline

ChEMBL database structure pipelines

chemical_dataset_comparator

ChemIcal DatasEt comparatoR (CIDER) is a Python package which primarily utilizes RDKit to compare and visualize different chemical compounds from two different datasets.

cheminf-jena-logos

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

chemplot

A python package for chemical space visualization.

decimer-image-segmentation

Chemical structure detection and segmentation tool for Journal articles.

decimer-image-to-smiles

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

decimer-image_transformer

DECIMER: Deep Learning for Chemical Image Recognition using Efficient-Net V2 + Transformer

decimer-java

Deep Learning for Chemical Image Recognition (DECIMER)

decimer-official-site

The official project page of DECIMER: Deep Learning for Chemical Image Recognition

decimer-python

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

decimer_short_communication

deepsmiles

DeepSMILES - A variant of SMILES for use in machine-learning

gitignore

A collection of useful .gitignore templates

iwomi_tutorials

DECIMER Extraction Hands on tutorial @ IWOMI 2023

jcheminform-author-guidelines

J. Cheminform. Author Guidelines

kohulan

Profile Readme

maw

Metabolome Annotation Workflow

msc

Molecule Set Comparator (MSC)

natemoo-re

nmrkit

A collection of powerful micro services designed to simplify your NMR data processing and analysis

ocsr_review

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

opensysgen

A tool for systematic conformer generation

paper-qa

LLM Chain for answering questions from documents with citations

pikachu

Python-based Informatics Kit for Analysing Chemical Units

smiles-to-iupac-translator

Transformer based SMILES to IUPAC Translator

tensorflow-2.0-installation-with-cuda-support

A detailed step by step guide to install Tensorflow-2.0-gpu with CUDA Drivers on Ubuntu Server/ Desktop LTS