Chemistry in Debian Science

The Sentinel page gathers chemistry packages.

Chemistry tools included in Debian

Viewers/Editors

2D Structure Editors

3D Structure Viewers

3D Viewers and Calculation Output Visualization

3D Molecular Modelling and Visualization

Calculations

Molecular Mechanics

Semi Empirical

AbInitio

Other

Utils

Other

Chemistry tools that could be considered for inclusion in Debian

Package

ITP

alioth.d.o

third party

License

note

molsketch

GPL

KDE 2D structure Editor

bioclipse

bioclipse Wiki

FLOSS

chimera

?

GAMESS

non-free

From the free academic license description on the GAMESS homepage: "The license acknowledges the Gordon group's exclusive distribution rights to GAMESS, and also prohibits you from making copies of the GAMESS code for any purpose except use at your own institution." so it is unlikely that Debian could distribute a package.

gopenmol

non-free

unsure

jchempaint

FLOSS

main/contrib

jmol

GPL 2 vs ASL (not compatible)

kmovisto

?

dead upstream

bist

522560

it.wiki bist homepage bist on GNA!

ongoing discussion on debian-science and debichem-devel, also see the bugreport

?cclib

LGPL

Python library for parsing and interpreting the results of computational chemistry packages

Useful resources