A molecule editor is a computer program for creating and modifying representations of chemical structures.
Molecule editors can manipulate chemical structure representations in either a simulated two-dimensional space or three-dimensional space, via 2D computer graphics or 3D computer graphics, respectively. Two-dimensional output is used as illustrations or to query chemical databases. Three-dimensional output is used to build molecular models, usually as part of molecular modelling software packages.
Database molecular editors such as Leatherface,[1] RECAP,[2] and Molecule Slicer[3] allow large numbers of molecules to be modified automatically according to rules such as 'deprotonate carboxylic acids' or 'break exocyclic bonds' that can be specified by a user.
Molecule editors typically support reading and writing at least one file format or line notation. Examples of each include Molfile and simplified molecular input line entry specification (SMILES), respectively.
Files generated by molecule editors can be displayed by molecular graphics tools.
Program | Developer(s) | License | Platforms | Info | |
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Windows | A chemically intelligent drawing interface that allows drawing almost any chemical structure including organics, organometallics, polymers, and Markush structures. freeware version available | ||||
14-day trial version available | |||||
Windows, Linux | freeware | ||||
Avogadro project team | Windows, macOS, Linux | 3D molecule editor, visualizer | |||
BALL project team | Windows, macOS, Linux | viewer, editor, simulation tool | |||
Bioclipse Developers | Java, Eclipse Rich Client Platform (RCP) based | ||||
Windows | Developed as ISIS/Draw now owned by Dassault Systèmes[4] | ||||
ChemDoodle | iChemLabs | cross-platform | Java | ||
PerkinElmer | Windows, macOS | Edit chemical structures and reactions | |||
Deneb | AtelGraphics | Windows, Linux | Trial version available; easy to use graphical user interface desktop for packages SIESTA, VASP, QE, etc. | ||
ChemWindow | Windows | available as part of the KnowItAll software environment; Freeware for academic research and teaching | |||
Abdulrahman Allouche | Windows, macOS, Linux | 3D molecule editor, visualizer | |||
2D structural formula editor written in Java | |||||
Molecular Operating Environment (MOE) | Windows, macOS, Linux; SVL programming language | Platform for molecular modelling / drug discovery applications, with 3D molecular sketching and editing, 2D depiction, and 2D to 3D conversion. | |||
SAMSON | Inria | Windows, macOS, Linux | Software platform for integrated computational nanoscience. Customized with SAMSON Elements (modules for SAMSON) | ||
Spartan | Wavefunction, Inc. | Windows, macOS, Linux | |||
XDrawChem | Windows, macOS, Linux | based on OpenBabel | |||
Applet | Developer(s) | License | Info |
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Editor and viewer applets | |||
Peter Ertl | freeware available from Molinspiration; Freeware for noncommercial use | ||
Program | Developer | License | Desktop Browser IE6-7-8 | Desktop Browser other | Info | |||
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MIT License | ||||||||
Ketcher | EPAM Systems | Apache License | originally developed by GGA Software Services before being bought by EPAM Systems | |||||