
KMol v0.3.3
Tomislav Gountchev <tomi@idiom.com>
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KMol is a simple chemical calculator, which calculates molecular weights and
elemental composition of compounds given their chemical formula.

KMol is designed to be able to parse any chemical formula that can be
unambiguously interpreted if written as a simple character sequence (i.e.,
without subscript and superscript formating). If you can understand a chemical
formula, chances are KMol will understand it in exactly the same way. If you
can't, do you think it is KMol's fault?

KMol can deal with:

 o Unlimited number of nested subgroups:
        (CH3(C6H3)N(SiMe(CMe3)2))2Y(thf)2(CH(SiMe3)2).

 o Multicomponent compounds: K2SO4+Al2(SO4)3+24H2O.

 o Fractional coefficients: Cu3.14O2.72.

 o User-defined symbols, which override the global defaults.


KMol has a built-in definition editor, which is used to define new element
or group symbols.

Even though KMol is designed to be used under KDE, you can also start it
from the command line with a chemical formula as an argument (you may need to
put in in quotes so that the shell doesn't try to interpret it). It will simply
printout the molecular weight and composition, and exit.

At this point KMol doesn't perform any estimate of the errors involved in
the calculations. You are expected to understand that molecular weight and
elemental composition data can only be as accurate as the constituent element
weights are. Count your significant digits for yourself.


Installation:

%./configure
%make
%make install


The provided molecular weights file, kmolweights, will be copied to your
$(KDEDIR)/share/apps/kmol directory and will be used as a global default.
Per-user data files are stored in each KMol user's
$(HOME)/.kde/share/apps/kmol directory. You will probably want to modify the
global defaults by adding more element and group definitions, and then manually
copying your personal kmolweights file to
$(KDEDIR)/share/apps/kmol/kmolweights.
