The Chemistry Development Kit

SIRIUS is a software for discovering a landscape of de-novo identification of metabolites using tandem mass spectrometry. This repository contains the code of the SIRIUS Software (GUI and CLI)

sirius-libs - Metabolomics mass spectrometry framework for molecular formula identification of small molecules written in Java

Indigo ELN - Open Source Chemistry Electronic Lab Notebook

Chemical Information Ontology

Bacting is an open-source platform for chemo- and bioinformatics based on Bioclipse that defines a number of common domain objects and wraps common functionality, providing a toolkit independent, scriptable solution to handle data from the life sciences.

Always hungry SDF chemical file format parser with many output formats

A computational tool for the prediction and identification of metabolites.

GitHub read-only mirror of AMBIT

StarPep toolbox: a software for studying the antimicrobial chemical space with newtork science tools and similarity searching models

This repository contains the query and processing code to support the publication "Wikipedia curation and the US-EPA CompTox Chemicals Dashboard."

A SKI universe

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

Liquid - liquid extraction simulator for a Chemestry project

electronic laboratory notebook

a method/tool to predict the sites of metabolism of drug-like molecules

Visualisation of atom groups in molecular graphs with eXamol (based on the eXamine engine).

Different prototypes for detecting chemical graph presentation of the molecules into computer-readable format from image, IUPAC name

GitHub read-only mirror of Toxtree

Provide APIs to facilitate the integration of various libraries into BioTransformer.