However, interpreted languages like python tend to be a bit slower than compiled languages (generally not critical for a molecular weight calculator, but could be for an isotopic pattern calculator), and, perhaps more importantly, my scripts don't feature a GUI.
I vaguely remember trying to compile Kmol by Tomislav Gountchev over a year ago, and as far as I can recall it wasn't working out since it depended on packages (kde-3) that were too old.
But things are changing.
Thomas Mitterfellner has revived Kmol in the form of qmol. Since it's very recent (version 0.1 was created in November 2012, and we're now at version 0.3.2) it's not found in the Debian repos, and maybe won't for some time given that Debian Testing/Wheezy is frozen.
There are, however, a pre-built .deb file for debian squeeze/stable (and Suse, Ubuntu, Fedora etc.) -- so if you're on stable you do not have to compile. Instead go here: http://download.opensuse.org/repositories/home:/lineinthesand/
Also, the documentation -- or qmol handbook -- is quite extensive and is available under help.
Enough talking -- time for compiling.
sudo apt-get install bzip2 build-essential cmake libqtcore4 libqtgui4 qt4-qmake libqt4-dev mkdir ~/tmp cd ~/tmp wget http://downloads.sourceforge.net/project/qmol/qmol-0.3.2/qmol-0.3.2.tar.bz2 tar xvf qmol-0.3.2.tar.bz2 mkdir buildqmol cd buildqmol/ cmake ../qmol-0.3.2 make sudo make install
Don't worry if you get
-- Looking for Q_WS_X11 -- Looking for Q_WS_X11 - found -- Looking for Q_WS_WIN -- Looking for Q_WS_WIN - not found. -- Looking for Q_WS_QWS -- Looking for Q_WS_QWS - not found. -- Looking for Q_WS_MAC -- Looking for Q_WS_MAC - not found.
during the cmake stage.
Usage: Either run qmol from the command line:
qmol 'N(CH3)4'The output format can be configured when qmol is in gui mode (Edit/Options).N(CH3)4 = C4H12N: 74.146 g/mol C 64.80 H 16.31 N 18.89
or launch it by typing
|A virgin window|
|Previous formulae aggregate at the bottom of the window|
|It doesn't handle 0, but then neither does my calculator (yet)|
|It's very easy to define your own group -- but only the first letter can be upper case|
|Options menu -- you can format the command line output here|