Molecule editor

From Wikipedia, the free encyclopedia

A molecule editor is a computer program for drawing and editing chemical structures. The resulting two-dimensional (flat) representations of molecules or chemical reactions can be used as illustrations or for querying chemical databases. There also exist three-dimensional molecule editors for the construction of molecule models, usually as part of molecular modelling software packages.

Most molecule editors use proprietary file formats, but most can read and write several file formats, including SMILES, a short ASCII-representation of molecules.

Files generated by two- or three-dimensional molecule editors can also be displayed by molecular graphics tools, which can be realized as a small applet to show molecules in web pages.

1 Molecule editors
- 1.1 Standalone programs
- 1.2 Applets
2 Online editors
3 See also

[edit] Molecule editors

[edit] Standalone programs

ACD/ChemSketch (ACD/Labs), also available as freeware.
ChemDraw
IsisDraw (MDL)
BKchem: Open Source, GPL, Python.
Smormoed: Open Source, modified BSD license, C programming language. Available for Linux, FreeBSD, Mac OS X
JChemPaint (JCP): Open Source, LGPL Java. Based on the Chemistry Development Kit (CDK).
XDrawChem: Open Source, GPL, C++. Based on OpenBabel. Available for Windows, Linux, Mac OS X
ChemAxon's MarvinSketch/View: chemical editor and viewer - desktop version (Java Beans). ::Free on your desktop.
ChemAxon's MarvinSpace: 3D macromolecular visualization and ligand editing - desktop version (Java Beans). ::Free on your desktop.

[edit] Applets

SDA from ACD/Labs
JME from molinspiration
ChemAxon's MarvinSketch: chemical editor Java Applet implementation. ::Free for free web pages. ::Free on your desktop.
ChemAxon's MarvinSpace: 3D macromolecular visualization and ligand editing. ::Free for free web pages. :: Free on your desktop.
JChemPaint: Open Source, LGPL Java, demo.

[edit] Online editors

PubChem online molecule editor, supports SMILES/SMARTS and InChI as well as all common chemical file formats.
Marvin Molecule editor and Viewer. Supports all major formats and structure/query features. This implementation also includes unlimited structure based predictions for a range of properties (pKa, logD etc)
Molinspiration WebME molecule editor based on Web2.0 and Ajax technology which does not require Java