XDrawChem: Molecule structure drawing

Current version is 1.9.9: Get source--Mac OS X links
Last revised 30 November 2005

This project is hosted by SourceForge.net

sf.net project page - file releases - bug tracker - mailing lists (announce and user)

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:

  • Windows 95/98/NT version (warning: outdated!)
  • 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.
  • 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.
    Download - XDrawChem is under development, it is still somewhat unstable...

    Download and install OpenBabel 1.100.2 first!

    Source distribution (v 1.9.9, 30 November 2005, tar'ed and gzip'ed): xdrawchem-1.9.9.tar.gz

    RedHat 9 RPM packages [RH9 binary v1.7.7][RH9 source v1.7.7]

    Debian Linux package Debian packages are available from packages.debian.org

    FreeBSD package Search in FreeBSD ports

    Mac OS X packages:

    A new, experimental binary build of 1.9.8 is available. Get it here. Please read all instructions in the README. You will need to install Fink on your system.

    Apple is hosting relatively up-to-date packages at the Mac OS X download site. This page links to the site mentioned in the next paragraph. Many thanks to Dr. Markus Bongard for continuing to provide Mac OS X packages.

    The Mac OS X packages are back in German and English! Visit XDrawChem for Mac OS X-(sf.net mirror, v1.8.1). There are some other interesting Mac OS X apps here. Many thanks to Dr. Markus Bongard for preparing the Mac OS X package and hosting the Mac OS X resources.

    WinDrawChem - Windows 95/98/NT version - source and binaries

    E-mail Bryan Herger