XDrawChem
|
XDrawChem 1.9.9 | |
| Stable release | 1.9.9 / November 30, 2005 |
|---|---|
| Written in | C++ |
| Operating system | UNIX and X Window (Linux, SGI IRIX, Sun Solaris, others...) or Mac OS X |
| Type | Molecular editor |
| License | GNU GPL |
XDrawChem is a free software program for drawing chemical structural formulas, available for Unix and Mac OS. It is distributed under the GNU GPL. In Microsoft Windows this program is called WinDrawChem.
Major features
- Fixed length and fixed angle drawing
- Automatic alignment of figures
- Detection of structures, text, and arrows, and their automatic placement
- Can automatically draw rings and other structures - has all standard amino acids and nucleic acids in a built-in library
- Retrieval of structures from a network database based on CAS number, formula, or name
- Retrieval of information on a molecule based on a drawing
- Symbols such as partial charge and radicals
- Reading MDL Molfiles, CML (Chemical Markup Language), ChemDraw binary format, ChemDraw XML text format
- Writing MDL Molfiles, CML, ChemDraw XML text format
- Integration with OpenBabel, allowing XDrawChem to read and write over 20 different chemical file formats.
- Image export in Portable Network Graphics (PNG), Windows bitmap, Encapsulated PostScript (EPS), and Scalable Vector Graphics (SVG)
- 3D structure generation with the help of the external program BUILD3D
- Simple spectra predictions, including 13C-NMR, 1H-NMR (based on additive rules and functional group lookup methods), and IR
- Simple property estimation, including pKa, octanol-water partition coefficient, and gas-phase enthalpy change.
See also
External links
This article is issued from Wikipedia - version of the Thursday, April 03, 2014. The text is available under the Creative Commons Attribution/Share Alike but additional terms may apply for the media files.