Showing posts with label qmol. Show all posts
Showing posts with label qmol. Show all posts

13 January 2013

318. qmol 0.3.2: A molecular weight calculator for Linux

Over a year ago I complained about the lack of a decent molecular weight calculator in linux in general, and in Debian Testing in particular.  I eventually managed to hack together a molecular weight calculator in Python as part of an isotopic pattern calculator in Python.

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:

qmol is a fairly complete solution, and importantly is highly configurable while at the same time being straightforward to use. In particular I like the ability to define your own chemical groups AND the ability to run it from the command line. It's basically what I've been waiting for with the exception of the lack of an isotopic pattern calculator -- but that may come by version 1.0.

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
tar xvf qmol-0.3.2.tar.bz2
mkdir buildqmol
cd buildqmol/
cmake ../qmol-0.3.2
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'
N(CH3)4 = C4H12N: 74.146 g/mol C 64.80 H 16.31 N 18.89
The output format can be configured when qmol is in gui mode (Edit/Options).

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

It works!
There are only two small things to watch out for: the inability to handle 0 (but you get an error message -- my calculator just give you an erroneous result which is arguably worse...) and the requirement that only the first letter in an abbreviation can be upper case (for reasons of ambiguity -- c.f. e.g. CHO vs C, H, O)