quichem |
|---|
quichem (pronounced [kwi-kehm]) is a utility written in pure Python |
| allowing for fast input and parsing of chemical formulae and equations. |
| Entering data does not require any modifier keys or keystrokes to be pressed. |
quichem also now has a LaTeX package which will dynamically take |
|
quichem is distributed under the GNU LGPL v3.0. The quichem LaTeX |
package (comprised of quichem.dtx and quichem.ins) is distributed |
under the LPPL v1.3 or newer. |
| Quick Links |
| ----------- |
+ Looking for the Windows application? Download it from quichem's |
| + Don't know where to get started? Have a look at the |
+ Want to use quichem as a LaTeX package? Have a look at its |
|
| Examples |
| ========================= ====================================================================================== |
| Input reStructuredText Output |
| ========================= ====================================================================================== |
o2aq O2(aq) |
li= Li+ |
'nh4'2s (NH4)2S |
b'nh4'3'p.o4'2 B(NH4)3(PO4)2 |
2cl-aq=2ag=aq-2agcl;s 2 Cl⁻(aq) + 2 Ag+(aq) ⟶ 2 AgCl(s) |
For more examples and a detailed description, see SYNTAX.rst.
- plain text
- plain text (ASCII only)
- reStructuredText
- HTML
- LaTeX
- LaTeX for the
mchempackage - Microsoft Word (with
quichem-pyside, the Qt GUI front-end) - PNG image (with
quichem-pyside, the Qt GUI front-end)
- Python >= 3.2
modgrammar>= 0.10PySide(optional; for Qt GUI front-end)cx_Freeze(optional; for buildingPySideGUI front-end)wxPython[Phoenix only] (optional; for wxWidgets GUI front-end)MathJax(optional; if not usingMathJaxincluded withquicheminweb.tar/quichem/gui/web.py)
Python 2.7 Support Efforts have been taken to retain compatibility with Python 2.7. However, |
Customized MathJax Inclusion
|
Windows binaries for the PySide quichem front-end can be downloaded from the releases section. The binaries are created with cx_Freeze, so Python does not have to be installed for them to run.
There are currently no pre-built binaries for the wxPython front-end.
quichem binaries are no longer being hosted at SourceForge.
To install quichem as a Python package, locate to the quichem directory and run:
$ python setup.py installquichem should now be importable.
Package Size If GUI front-ends are not needed, the package size can be reduced by removing the |
Locate to the quichem directory and run:
$ python -m quichem.gui.pysidefor the PySide front-end, or:
$ python -m quichem.gui.wxpythonfor the wxPython front-end1.
This will create a small Qt or wxWidgets window demonstrating how the various output formats render your input.
Locate to the build/cx_Freeze-pyside/ subdirectory of the quichem directory. Run:
$ python setup.py buildThe Windows binary will be located in build/.
quichem-pyside running on Windows 7.
Below are some features which may be implemented in quichem in the future.
- full wxPython clipboard support
- Windows binaries for wxPython front-end
- multiple
setup.pyfiles for installing thequichemfront-ends as separate packages (using namespace packages) - isotopes (through indication of atomic mass)
- plain text in equations, such as "energy"
- subatomic particles
- OpenOffice/LibreOffice math output format
- different notation standards (e.g. IUPAC, ACS, etc.)
- automatic parsing and compiling of
quichemmarkup in supported text documents (HTML, reStructuredText) - a PyGTK front-end & Win32 GUI front-end
Because wxWidgets does not have a resource subsystem like Qt, external web files are needed for the wxPython front-end to operate. Extract
web.tarlocated in thequichemdirectory into a folder namedweb/in the working directory before using the wxPython front-end.↩