Related Projects
From Open Babel
Revision as of 05:50, 24 May 2012 by Baoilleach (Talk | contribs) (→Programs Using Open Babel: Add CheS-Mapper - thanks to Chris Swain)
There are many projects which use Open Babel code internally, including several easy-to-use "front end" interfaces, as well as a variety of related open source chemistry projects.
Programs Using Open Babel
- Avogadro - Flexible, cross-platform 3D molecular editor
- ASE - Atomic Simulation Environment, a Python framework for building simulation codes, as well as pre- and post-processing tools.
- Brabosphere - Brabosphere, a molecular visualization tool for the quantum mechanics package BRABO
- CCP1GUI - Free, extensible molecular viewer and editor, including GUI for GAMESS-UK
- ChemAzTech - Web/database solution. Manage your chemical database, with product's properties. Draw, edit molecules and interact with common chemical software.
- Cheméo - Web search for high quality chemical properties
- Chemtool - 2D molecular drawing tool using GTK toolkit
- ChemSpotlight - Chemical indexing for Mac OS X
- Chemical Structure Project - Open Source Chemical Structure Database
- CheS-Mapper - Open Source 3D-viewer for chemical datasets of small molecules
- eMolecules - World-wide chemical search
- fminer2 - Molecular subgraph mining
- GChemPaint - 2D molecular drawing tool for GNOME environment
- Ghemical - Molecular editor for GNOME environment
- Gnome Chemistry Utils - GTK/Gnome based tools for chemistry software development
- hBar Lab: Computer-aided Chemistry On Demand - First web application for performing molecular modeling calculations including quantum chemistry calculations online.
- Kalzium - KDE Chemistry Education project
- KMovisto - 3D molecular viewer for Linux
- KNIME - Modular data processing (pipeline) environment
- lazar - Lazy Structure-Activity Relationships (prediction of toxicity data)
- Molekel - Advanced multiplatform 3D molecular viewer
- molsketch - 2D molecular drawing tool for Qt/KDE environment (in development)
- MyChem - MySQL extension for chemical databases
- NanoEngineer-1 - Open source 3D molecular modeler for Windows, Mac and Linux.
- NanoHive-1 Nanospace Simulator - Modular simulator for modeling nanometer scale physics and chemistry
- OpenMD - Open source molecular dynamics engine
- Open3DALIGN - Conformational search and unsupervised molecular alignment
- Open3DQSAR - High-throughput computation and chemometric analysis of molecular interaction fields
- OSRA - Optical Structure Recognition (graphics into SMILES)
- pgchem::tigress - PostgreSQL database engine for molecules
- Pharao - Open source pharmacophore generation and alignment
- Piramid - Open source shape-based alignment using Gaussian volumes
- PyRx - Virtual Screening tool that includes Open Babel widget (watch PyRx Screencast - Open Babel to learn more).
- SDF2XYZ2SDF - How to exploit TINKER power in cheminformatics projects
- Semantic Web Open Babel - Using Open Babel for a chemical Semantic Web
- Sieve - Filtering molecule files based on calculated molecular properties, topologies and fragments
- SMIREP - SMILES based structure-activity relationship rules
- SPORCalc - Substrate Product Occurrence Ratio Calculator - Fingerprint Probabilistic Scoring of Sites of Metabolism
- Stripper - Scaffold extraction tool following a number of published scaffold-extraction approaches, including Schuffenhauer, Oprea and Murcko
- Toxtree - Estimate toxicity activity using decision trees
- V-Sim Visualizes atomic structures such as crystals, grain boundaries, etc.
- ViewMol - Molecular viewer and graphical front end for computational chemistry programs
- WebBabel - WebBabel is a web application that uses OpenBabel to convert files from one format to another, or browse for files containing molecular structures.
- XDrawChem - XWindows/Qt-based 2D molecular drawing tool
- YASARA - Yet Another Scientific Artificial Reality Application
- Zodiac - Cross-platform suite for Rational drug design
Front Ends
- iBabel - Mac OS X interface to Open Babel (see also iBabel documentation)
- Kemistry - Collection of chemical applications for the KDE environment
- KOpenBabel - A KDE interface of Open Babel
- PyGTK-Open Babel - A GTK interface to Open Babel using Python
- QOpenBabel - A Qt interface of Open Babel
- Virtual Computational Chemistry Laboratory - Web based services for computational chemistry
- World Wide Molecular Matrix - Web based services for chemoinformatics
Related Open Chemistry Projects
- Bioclipse - Java based bioinformatics and cheminformatics tools
- Bist 2D drawing tool for Qt/KDE (in development)
- Blue Obelisk Movement - A group of open source chemistry and chemoinformatics projects
- Chemical Development Kit (CDK) - Java library for structural chemo- and bioinformatics.
- ChemFile - Open Chemical Structures Library
- Chemistry Markup Language (CML) - A standardized XML file format for chemistry and molecular science
- Crystallography Open Database - An open crystallography database using Open Babel for structure and substructure search
- Depth First - Cheminformatics blog using open source chemistry tools.
- Gabedit - Molecular editor for GNOME environment
- JChemPaint - A 2D molecular drawing package based on CDK.
- Jmol - Java molecular viewer for desktop or web visualization
- JOELib - Java version of OpenBabel, and like OpenBabel also a OELib successor
- NMRShiftDB - Open database of molecular NMR data
- PerlMol - Perl Modules for Molecular Chemistry
- Open Source QSAR
