File	Date	Author	Commit
docs	2020-11-04	suppersready	[957c93] Fix install dirs
icons	2012-11-22	suppersready	[0b4df5] Added ico file for windows
misc	2020-11-05	suppersready	[b0e543] Rename qmol.desktop
src	2020-11-04	suppersready	[5fe238] Rename qmol-qt5 to qmol
translations	2020-11-04	suppersready	[957c93] Fix install dirs
CHANGELOG	2014-03-04	suppersready	[6968e1] Add hungarian translation.
CMakeLists.txt	2020-11-04	suppersready	[d8fd6b] Lower cmake version (RHEL7)
COPYING	2012-11-24	suppersready	[aec6fc] Updated license file (new FSF address)
README	2013-03-12	suppersready	[d7db46] Fixed opening of windows console when GUI is la...
TODO	2013-03-10	suppersready	[7c6b15] Added CHANGELOG file
latestversion	2020-11-04	suppersready	[5fe238] Rename qmol-qt5 to qmol
mktarbz2	2020-11-04	suppersready	[5fe238] Rename qmol-qt5 to qmol
mktargz	2020-11-04	suppersready	[5fe238] Rename qmol-qt5 to qmol
qmol.pro	2014-03-04	suppersready	[8f4fb9] Change executable name to qmol-qt5.

Read Me

qmol is a simple molecular weight calculator (at this time for linux, but a windows build is planned). 
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 %). You can define your own custom group symbols, provided they do not interfere with an element's name.

You can calculate the MW of proteins using one-/three-letter amino acids codes. 

You can see the a history of the formulas you entered in the current session (I find that useful). 
You can use qmol from the command line by passing one or more formulae to the qmol program.

It 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 (but I hardly modified Tomi's formula parser implementation, e.g.) without the kde dependencies (i.e. pure Qt) using qtcreator.

To build from source, go to the source tree and do:

mkdir build
cd build
cmake .. 
make
sudo make install 

The molecular weights file will be installed to <prefix>/share/qmol/kmolweights
Predefined groups files will also be in <prefix>/share/qmol/<amino_acids, amino_acids_1l, alkyls_aryls>
The customized group definitions will be stored in <home>/.local/share/data/qmol/groups
The ini file where settings are stored is located in <home>/.config/qmol/qmol.ini
The translation files will be installed to <prefix>/share/qmol/translations/