XDrawChem

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XDrawChem is a two-dimensional molecule drawing program for Unix operating systems. It 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.

Features include:

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 also retrieve information on a molecule in a drawing. The data file (05 August 2005, comma-separated, ~60 MB) is freely available. This database was derived from PubChem data as of July 2005.

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.

Windows 95/98/NT version (warning: outdated!)

Integration with OpenBabel, allowing XDrawChem to read and write over 20 different chemical file formats.

See a screenshot of XDrawChem.

Read the XDrawChem README for some additional information.

New online manual

List of changes (HISTORY)

XDrawChem is distributed under the terms of the GNU General Public License. There is also additional copyright information. These files are also included in the distribution.

System 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

Internet access is highly recommended, as several features (InChI and canonical SMILES output, database searches) depend on sevrer-based resources.

Please review XDrawChem copyright and license info

Source

Current release tarball is available from SourceForge

Development source is available from GitHub

Binaries

RPM release is available from SourceForge (built on CentOS 6.8 for x86_64)