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qmol is a simple molecular weight calculator. You can enter a formula, (e.g. CH3(CH2)2OH) and get its molecular weight (60.0959 g/mol) and its elemental composition (C3H8O: C 59.96; H 13.42; O 26.62 %).
qmol comes with sets of predefined groups (alkyls/aryls, amino acids). Furthermore, you can define your own custom group symbols, provided they do not interfere with an element's name.
It has a protein mode for calculating the molecular weights of proteins (i.e. automatic H2O subtraction).
You can calculate the mass of large proteins like the one on this page: Proline-rich protein 12 (1215 amino acids, 129992 g/mol). Protein mode with interpretation of one-letter amino acids is triggered by enclosing the formula in square brackets. E.g. you can calculate the MW of aspartame with [DF]Me-H (aspartame is the methyl ester of N-(L-α-Aspartyl)-L-phenylalanine, i.e. Me added, one H subtracted).
Maybe you will also find the history function useful.
qmol is a major rewrite of Tomislav Gountchev's KMol. I really enjoyed using KMol for daily laboratory use in synthetic inorganic chemistry. My original intention was to port KMol, which was based on kde3 libraries, to kde4 to get rid of the old kde3 dependencies. But at the time I tried that, I did not understand enough of C++/Qt to be able to do it. So I decided I'd analyze the code by coding the application more or less from scratch without the kde dependencies (i.e. pure Qt) using qtcreator.
This is what it currently looks like:
qmol main window
Group definitions window
Preferences dialog
See here for Planned features and Changelog.
The qmol Handbook is also available online.
Questions, comments, suggestions and bug reports are welcome!
Project Admins:
P.S.: Many thanks to Tomislav Gountchev for writing KMol!
Linux binary packages (rpm/deb) for openSUSE 11.4-13.1, Ubuntu 11.04-14.04, Fedora 16-20, Debian 6.0 & 7.0
can be found at:
http://download.opensuse.org/repositories/home:/lineinthesand/
Windows binary is in this zip-file. Just extract the contents of the zip file to some folder (qmol.exe needs the files kmolweights, alkyls_aryls, amino_acids and amino_acids_1l to be in the same directory).
Source code can be dowloaded here: qmol-0.4.1.1.tar.bz2
