Chemistry in Debian Science
The [http://cdd.alioth.debian.org/science/tasks/chemistry.html Sentinel page] gathers chemistry packages.
See [http://alioth.debian.org/projects/debichem debichem project on Alioth] - our [http://svn.debian.org/wsvn/debichem SVN] - Join us, if you want to help.
Chemistry tools included in Debian
Viewers/Editors
2D Viewers/Editors
[http://packages.debian.org/unstable/science/bkchem bkchem] Python based chemical structures editor
[http://packages.debian.org/unstable/science/chemtool chemtool] Chemical structures drawing program
[http://packages.debian.org/unstable/science/easychem easychem] Draw high-quality molecules and 2D chemical formulas
[http://packages.debian.org/unstable/science/gchempaint gchempaint] 2D chemical structures editor for the GNOME2 desktop
[http://packages.debian.org/unstable/science/xdrawchem xdrawchem] Chemical structures and reactions editor
3D Structure Viewers
[http://packages.debian.org/unstable/science/garlic garlic] A visualization program for biomolecules
[http://packages.debian.org/unstable/science/gcrystal gcrystal] lightweight crystal structures visualizer
[http://packages.debian.org/unstable/science/gdis gdis] molecular display
[http://packages.debian.org/unstable/science/gdpc gdpc] visualiser of molecular dynamic simulations
[http://packages.debian.org/unstable/science/rasmol rasmol] Visualize biological macromolecules
[http://packages.debian.org/unstable/science/v-sim v-sim] Visualize atomic structures
[http://packages.debian.org/unstable/science/xbs xbs] 3-d models and movies of molecules
[http://packages.debian.org/unstable/science/xmakemol xmakemol] A program for visualizing atomic and molecular systems
3D Viewers and Calculation Output Visualization
[http://packages.debian.org/unstable/science/gabedit gabedit] graphical user interface to Ab Initio packages
[http://packages.debian.org/unstable/science/gausssum gausssum] parse and display Gaussian, GAMESS, and etc's output
[http://packages.debian.org/unstable/science/viewmol viewmol] A graphical front end for computational chemistry programs
3D Molecular Modelling and Visualization
[http://packages.debian.org/unstable/science/avogadro avogadro] advanced molecular editor
[http://packages.debian.org/unstable/gnome/ghemical ghemical] A GNOME molecular modelling environment
[http://packages.debian.org/unstable/science/pymol pymol] Molecular Graphics System
Calculations
Molecular Mechanics
[http://packages.debian.org/unstable/science/avogadro avogadro] advanced molecular editor
[http://packages.debian.org/unstable/gnome/ghemical ghemical] A GNOME molecular modelling environment
[http://packages.debian.org/unstable/science/gromacs gromacs] Molecular dynamics simulator, with building and analysis tools
Semi Empirical
[http://packages.debian.org/unstable/science/mopac7-bin mopac7] Semi-empirical Quantum Chemistry Library
AbInitio
[http://packages.debian.org/unstable/science/mpqc mpqc] The Massively Parallel Quantum Chemistry Program
[http://packages.debian.org/unstable/science/psi3 psi3] Quantum Chemical Program Suite
[http://packages.qa.debian.org/a/abinit.html abinit ] A package for electronic structure calculations.
[http://packages.debian.org/unstable/openmx ?OpenMx] Package for nano-scale material simulations.
Other
[http://packages.debian.org/unstable/science/apbs apbs] Adaptive Poisson Boltzmann Solver
Utils
[http://packages.debian.org/unstable/science/openbabel openbabel] Chemical toolbox utilities
Other
[http://packages.debian.org/unstable/science/bodr bodr] Blue Obelisk Data Repository
[http://packages.debian.org/unstable/tex/chemeq chemeq] Parser for chemical formula and equilibria
[http://packages.debian.org/unstable/misc/chemical-mime-data chemical-mime-data] chemical MIME and file type support for desktops
[http://packages.debian.org/unstable/math/galculator galculator] A GTK+ 2.0 based calculator
[http://packages.debian.org/unstable/science/gcu-bin gcu-bin] GNOME chemistry utils (helper applications)
[http://packages.debian.org/unstable/science/gelemental gelemental] Periodic Table viewer
[http://packages.debian.org/unstable/science/gperiodic gperiodic] periodic table application
[http://packages.debian.org/unstable/science/kalzium kalzium] chemistry teaching tool for KDE
[http://packages.debian.org/unstable/games/katomic katomic] Atomic Entertainment game for KDE
[http://packages.debian.org/unstable/libs/libcdk-java libcdk-java] Chemistry Development Kit (CDK) Java libraries
[http://packages.debian.org/unstable/science/polyxmass polyxmass] Mass spectrometry software framework
Chemistry tools that could be considered for inclusion in Debian
[http://bugs.debian.org/cgi-bin/pkgreport.cgi?tag=field..chemistry;users=debian-science@lists.debian.org Packages being worked on].
Package |
ITP |
alioth.d.o |
third party |
note |
[http://bioclipse.sourceforge.net bioclipse] |
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[http://wiki.bioclipse.net/index.php?title=Bioclipse_packaging_and_deployment bioclipse Wiki] |
|
[http://www.cgl.ucsf.edu/chimera/ chimera] |
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[http://www.csc.fi/gopenmol gopenmol] |
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unsure |
[http://jchempaint.sourceforge.net jchempaint] |
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main/contrib |
[http://jmol.sourceforge.net jmol] |
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GPL 2 vs ASL (not compatible) |
[http://mitglied.lycos.de/PageOfMH/ kmovisto] |
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dead upstream |
General overview for chemistry related software
http://sourceforge.net/softwaremap/trove_list.php?form_cat=384
http://rpmseek.com/cat/Applications/Scientific/Chemistry.html?hl=com&cx=2093
Useful resources
- See also [:Edutainment#chemistry:more...]