XDrawChem 1.9.9

XDrawChem is a chemical drawing program.
XDrawChem
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XDrawChem is a two-dimensional molecule drawing program for Unix operating systems. XDrawChem is similar in functionality to other molecule drawing programs such as ChemDraw (TM, CambridgeSoft).

It can read and write MDL Molfiles, and read ChemDraw text and binary files, to allow sharing between XDrawChem and other chemistry applications, and it can create images in popular formats like PNG and EPS. XDrawChem has been tested on Linux, SGI IRIX 6.5, Sun Solaris, Mac OS X, and Windows.

Here are some key features of "XDrawChem":

· 100% compatible Windows 95/98/NT version
· Fixed length, fixed angle drawing.
· Automatic alignment of figures. Detects structures, text, and arrows and places them automatically.
· Can automatically draw rings and other structures - has all standard amino acids and nucleic acids in built-in library.
· Can retrieve structures from a network database based on CAS number, formula, or name.
· Can draw symbols such as partial charge, radicals, etc.
· Can read MDL Molfiles, CML [Chemical Markup Language, defined in J. Chem. Inf. Comput. Sci.39(1999), 928-942], ChemDraw(TM) binary format, ChemDraw(TM) XML text format.
· Can write MDL Molfiles, CML, ChemDraw(TM) XML text format.
· Can also read and write any format supported by the current release of OpenBabel.
· Can export pictures in PNG, Windows bitmap (*.bmp), Encapsulated PostScript (EPS), and Scalable Vector Graphics (SVG).
· Can generate 3-D structures with the help of the external program BUILD3D.
· Online help, including tool tips.
· 13C-NMR prediction, based on Bremser W, Mag. Res. Chem.23(4):271-275
· 1H-NMR prediction, based on additive rules and functional group lookup methods, described in Pretsch, Clerc, Seibl, Simon, "Tables of Spectral Data for Structure Determination of Organic Compounds", 2ed., 1989, Springer-Verlag
· Simple IR prediction.
· Simple pKa estimation.
· Octanol-water partition coefficient estimation.
· Reaction analysis: gas-phase enthalpy change estimate, 1H NMR and 13C NMR comparison.
· Integration with OpenBabel, allowing XDrawChem to read and write over 20 different chemical file formats.

Requirements:

· UNIX and X Windows (Linux, SGI IRIX, Sun Solaris, others...) or Mac OS X
· ANSI C++ compiler (I use g++)
· Qt 3.0 or later
· OpenBabel 1.100.2 or later

What's New in This Release:

· The code has been updated to work with OpenBabel 2.0.
· A few minor bugs in file transfer and text labels were fixed.
· This release can export directly to 3D modelling programs.

last updated on:
December 1st, 2005, 14:43 GMT
price:
FREE!
homepage:
xdrawchem.sourceforge.net
license type:
GPL (GNU General Public License) 
developed by:
Bryan Herger
category:
ROOT \ Science and Engineering \ Chemistry
XDrawChem
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