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beam

SMILES Toolkit

caf

Provides some basic foundation components that are often required for Java desktop applications. Similar to ResourceBundles the .yml and .properties injectors separate the ui description text from the logic.

cdk

The Chemistry Development Kit

cdk-debug-viewer

A simple app that can input, display, and export (as images) chemical formats.

cdk-html5

Quick test to learn a bit about the HTML 5 canvas and see if we can render a molecule using the CDK rendering code

cdk-paper-3

Repository with the Latex source code for the CDK III paper.

cdkbook

Groovy Cheminformatics with the Chemistry Development Kit

chemistrytoolkitcdk

cmlxom

A Java library for processing CML.

cycle-detection

Benchmark code for cycle detection

efficient-bits

Self-contained projects for code examples from efficientbits.blogspot.com posts.

helmnotationtoolkit

Repository for HELM Notation Toolkit project

inchi-ma

InChI Metal Architecture Proof of Concept

inchikey-compress

indigo

Universal cheminformatics libraries, utilities and database search tools

iupac_smiles_plus

IUPAC SMILES+ Specification

jchempaint

Chemical 2D structure editor application/applet based on the Chemistry Development Kit

jna-inchi

Wrapper to access InChI from Java

ketcher

Web-based molecule sketcher

layout-benchmark

Chemical structure (tough) test set for writing and improving 2D layout generation.

mdk

Model Development Kit (MDK) - a library for managing metabolic information related to models. This code was created by members of the Cheminformatics and Metabolism group, EMBL-EBI

metingear

An open source desktop application for creating and curating genome scale metabolic networks with chemical structure. This code was created by members of the Cheminformatics and Metabolism group, EMBL-EBI

metingear-extension-examples

Provides some examples of extending Metingear with custom dialog

openbabel

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

opensmarts

Open Standard for the SMARTS chemical query language (Extends OpenSMILES)

opensmiles

The OpenSMILES specification

opsin

Open Parser for Systematic IUPAC Nomenclature. Chemical name to structure conversion

ouch

Ouch Uses Chemical Haskell

pgchem_tigress

Pgchem::tigress is the chemoinformatics extension to the PostgreSQL DBMS. It enables PostgreSQL to handle molecules through SQL statements.

rdkit

The official sources for the RDKit library