Debian Edu Project
Summary
Chemistry
aplicativos relacionados à química do Debian Edu

Este metapacote depende de diversos aplicativos que podem ser utilizados ​​ para ensinar química.

Description

For a better overview of the project's availability as a Debian package, each head row has a color code according to this scheme:

If you discover a project which looks like a good candidate for Debian Edu to you, or if you have prepared an unofficial Debian package, please do not hesitate to send a description of that project to the Debian Edu mailing list

Links to other tasks

Debian Edu Chemistry packages

Official Debian packages with high relevance

Avogadro
sistema de modelagem e gráficos moleculares
Versions of package avogadro
ReleaseVersionArchitectures
jessie1.0.3-10.1amd64,armel,armhf,i386
wheezy1.0.3-5amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
squeeze1.0.1-3amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
buster1.2.0-4amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
stretch1.2.0-1+deb9u1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
Debtags of package avogadro:
fieldchemistry
roleprogram
uitoolkitqt
useviewing
Popcon: 80 users (46 upd.)*
Versions and Archs
License: DFSG free
Git

Avogadro é um sistema de modelagem e gráficos moleculares para moléculas e biomoléculas. Pode visualizar propriedades como orbitais moleculares ou potenciais eletrostáticos e tem um construtor molecular intuitivo.

Inclui os seguintes recursos:

  • Modelador molecular com otimização automática de geometria baseada em campo de força;

  • Mecânica molecular incluindo restrições e buscas de confórmeros;

  • Visualização de orbitais moleculares e isosuperfícies gerais;
  • Visualização de vibrações e plotagem de espectro vibracional;
  • Suporte para células unitárias cristalográficas;
  • Geração de entrada para os pacotes de química quântica Gaussian, GAMESS e MOLPRO;

  • Arquitetura de extensões flexível e scripts em Python.

Os formatos de arquivos que o Avogadro pode ler incluem PDB, XYZ, CML, CIF, Molden, assim como a saída dos pacotes Gaussian, GAMESS e MOLPRO.

Please cite: Marcus D Hanwell, Donald E Curtis, David C Lonie, Tim Vandermeersch, Eva Zurek and Geoffrey R Hutchison: Avogadro: An advanced semantic chemical editor, visualization, and analysis platform. (eprint) J. Cheminf. 4:17 (2012)
Registry entries: Bio.tools  SciCrunch  OMICtools 
Other screenshots of package avogadro
VersionURL
0.8.1-5https://screenshots.debian.net/screenshots/000/001/732/large.png
Screenshots of package avogadro
Chemtool
chemical structures drawing program
Versions of package chemtool
ReleaseVersionArchitectures
buster1.6.14-3amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
bullseye1.6.14-4amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
sid1.6.14-4amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
squeeze1.6.12-1amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
wheezy1.6.13-1amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
jessie1.6.14-1amd64,armel,armhf,i386
stretch1.6.14-1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
Debtags of package chemtool:
fieldchemistry
interfacex11
roleprogram
scopeapplication
uitoolkitgtk
useediting, learning
works-withimage, image:vector
works-with-formatsvg
x11application
Popcon: 34 users (24 upd.)*
Versions and Archs
License: DFSG free
Git

Chemtool is a GTK+ based 2D chemical structure editor for X11. It supports many bond styles, most forms of text needed for chemical typesetting and splines/arcs/curved arrows.

Drawings can be exported to MOL and PDB format, SVG or XFig format for further annotation, as a PiCTeX drawing, as a bitmap or as Postscript files (several of these through XFig's companion program fig2dev).

The package also contains a helper program, cht, to calculate sum formula and (exact) molecular weight from a chemtool drawing file. Cht can either be called directly by Chemtool or on the console.

Please cite: Matthias Brüstle: Chemtool - Moleküle zeichnen mit dem Pinguin. (eprint) Nachr. Chem. 49(11):1310-1313 (2001)
Screenshots of package chemtool
Easychem
desenhe moléculas de alta qualidade e fórmulas químicas 2D
Versions of package easychem
ReleaseVersionArchitectures
squeeze0.6-6amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
jessie0.6-8amd64,armel,armhf,i386
stretch0.6-8amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
buster0.6-8amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
bullseye0.6-8amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
sid0.6-8amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
wheezy0.6-7amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
Debtags of package easychem:
fieldchemistry
interfacex11
roleprogram
uitoolkitgtk
useediting, learning, viewing
x11application
Popcon: 24 users (26 upd.)*
Versions and Archs
License: DFSG free
Svn

EasyChem é um programa que ajuda você a criar diagramas de alta qualidade de moléculas e fórmulas 2D que podem ser exportados para PDF, PS, LaTeX e fig.

EasyChem foi originalmente desenvolvido para criar diagramas em livros de química e agora é frequentemente usado para este propósito em livros relacionados a química comerciais ou não.

Screenshots of package easychem
Education-menus
Debian Edu menu reorganization
Versions of package education-menus
ReleaseVersionArchitectures
jessie1.812+deb8u1amd64,armel,armhf,i386
sid2.11.6amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
bullseye2.11.6amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
wheezy1.713+deb7u1amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
squeeze0.851amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
stretch1.924amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
buster2.10.47amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
Popcon: 0 users (0 upd.)*
Versions and Archs
License: DFSG free
Git

A package to reorganize menu branches in order to get a structure easy to use for teachers and students.

Gchempaint
editor de estruturas químicas 2D para a área de trabalho GNOME2
Versions of package gchempaint
ReleaseVersionArchitectures
buster0.14.17-1.1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
sid0.14.17-2amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
squeeze0.12.4-1amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
wheezy0.12.12-1amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
jessie0.14.9-1amd64,armel,armhf,i386
stretch0.14.15-1+deb9u1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
bullseye0.14.17-2amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
Debtags of package gchempaint:
fieldchemistry
interfacex11
roleprogram
suitegnome
uitoolkitgtk
useediting, learning
x11application
Popcon: 33 users (38 upd.)*
Versions and Archs
License: DFSG free
Git

GChemPaint é um editor para estruturas químicas 2D com uma interface de múltiplos documentos. Moléculas desenhadas podem ser pesquisadas no NIST Webbook e no PubChem.

Screenshots of package gchempaint
Gdis
molecular and crystal model viewer
Versions of package gdis
ReleaseVersionArchitectures
buster0.90-5amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
squeeze0.90-3amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
wheezy0.90-4amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
jessie0.90-5amd64,armel,armhf,i386
stretch0.90-5amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
bullseye0.90-5amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
sid0.90-5amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
Debtags of package gdis:
fieldchemistry
interface3d, x11
roleprogram
uitoolkitgtk
useediting, learning, viewing
works-with3dmodel
x11application
Popcon: 27 users (18 upd.)*
Versions and Archs
License: DFSG free
Svn

A GTK+ based program for the display and manipulation of isolated molecules, periodic systems and crystalline habits. It is in development, but is nonetheless fairly functional. It has the following features:

  • Support for several file types (CIF, BIOSYM, XYZ, XTL, MARVIN, and GULP)
  • A simple molecular creation and manipulation tool
  • A dialogue for creating starting configurations for molecular dynamics simulations
  • Assorted tools for visualization (geometry information, region highlighting, etc.)
  • Animation of BIOSYM files (also rendered animations, see below)

GDIS also allows you to perform the following functions through other packages:

  • Model rendering (courtesy of POVRay)
  • Energy minimization (courtesy of GULP)
  • Morphology calculation (courtesy of cdd)
  • Space group processing (courtesy of SgInfo)
  • View the Periodic Table (courtesy of GPeriodic)
  • Load additional filetypes, such as PDB (courtesy of Babel)
Screenshots of package gdis
Gperiodic
Aplicação de tabela periódica
Versions of package gperiodic
ReleaseVersionArchitectures
buster3.0.3-1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
squeeze2.0.10-5amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
wheezy2.0.10-7amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
jessie2.0.10-7amd64,armel,armhf,i386
stretch2.0.10-7amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
bullseye3.0.3-1amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
sid3.0.3-1amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
Debtags of package gperiodic:
fieldchemistry
interfacex11
roleprogram
scopeutility
uitoolkitgtk
uselearning, viewing
x11application
Popcon: 50 users (30 upd.)*
Versions and Archs
License: DFSG free
Git

GPeriodic é um pequeno programa baseado em X/GTK+ que possibilita a você navegar por uma tabela periódica dos elementos químicos e ver alguma informação mais detalhada sobre cada um dos elementos. Atualmente estão listados 118 elementos.

Other screenshots of package gperiodic
VersionURL
2.0.10-5https://screenshots.debian.net/screenshots/000/001/421/large.png
Screenshots of package gperiodic
Kalzium
periodic table and chemistry tools
Versions of package kalzium
ReleaseVersionArchitectures
sid19.08.1-1amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
squeeze4.4.5-2amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
wheezy4.8.4-1amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
jessie4.14.2-1amd64,armel,armhf,i386
stretch16.08.3-1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
buster17.08.3-1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
bullseye19.08.1-1amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
upstream19.08.3
Debtags of package kalzium:
fieldchemistry
interface3d, x11
roleprogram
suitekde
uitoolkitqt
usebrowsing, learning, viewing
works-with3dmodel
x11application
Popcon: 195 users (210 upd.)*
Newer upstream!
License: DFSG free
Git

Kalzium is a full-featured chemistry application, including a Periodic Table of Elements, chemical reference, chemical equation solver, and 3D molecule viewer.

This package is part of the KDE education module.

Other screenshots of package kalzium
VersionURL
4:4.4.5-1https://screenshots.debian.net/screenshots/000/004/862/large.png
Screenshots of package kalzium
Pymol
sistema de gráficos de moléculas
Versions of package pymol
ReleaseVersionArchitectures
squeeze1.2r2-1.1amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
sid2.3.0+dfsg-1all
bullseye2.3.0+dfsg-1all
buster2.2.0+dfsg-4all
stretch1.8.4.0+dfsg-1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
jessie1.7.2.1-1amd64,armel,armhf,i386
wheezy1.5.0.1-2amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
Debtags of package pymol:
fieldbiology:structural, chemistry
interface3d, x11
roleprogram
scopeutility
uitoolkittk
uselearning, viewing
works-withimage
x11application
Popcon: 422 users (55 upd.)*
Versions and Archs
License: DFSG free
Git

PyMOL é um sistema de gráficos de moléculas feito para biomoléculas de médias para grandes como proteínas, por exemplo. Ele pode gerar imagens e animações de moléculas de alta qualidade e prontas para publicação.

Recursos inclusos:

  • Visualização de moléculas, trajetória molecular e superfícies de dados de cristalográficos ou orbitais;
  • Construtor e escultor molecular;
  • "Raytracer" (traçador de raios) interno e gerador de filmes;
  • Totalmente extensível e programável através de uma interface Python.

Os formatos de arquivo que o PyMOL consegue ler incluem PDB, XYZ, CIF, MDL Molfile, ChemDraw, mapas CCP4, mapas XPLOR e mapas cúbicos gaussianos.

Registry entries: Bio.tools  SciCrunch  OMICtools 
Other screenshots of package pymol
VersionURL
1.2r2-1.1+b1https://screenshots.debian.net/screenshots/000/008/024/large.png
Screenshots of package pymol
Viewmol
graphical front end for computational chemistry programs
Versions of package viewmol
ReleaseVersionArchitectures
bullseye2.4.1-25amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
squeeze2.4.1-15amd64,armel,i386,ia64,mips,mipsel,powerpc,s390,sparc
wheezy2.4.1-18amd64,armel,armhf,i386,ia64,mips,mipsel,powerpc,s390,s390x,sparc
jessie2.4.1-22amd64,armel,armhf,i386
stretch2.4.1-24amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
buster2.4.1-25amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
sid2.4.1-25amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
Debtags of package viewmol:
fieldchemistry
interface3d, x11
roleprogram
uitoolkitmotif
uselearning, viewing
x11application
Popcon: 42 users (23 upd.)*
Versions and Archs
License: DFSG free
Git

Viewmol is able to graphically aid in the generation of molecular structures for computations and to visualize their results.

At present Viewmol includes input filters for Discover, DMol3, Gamess, Gaussian 9x/03, Gulp, Mopac, PQS, Turbomole, and Vamp outputs as well as for PDB files. Structures can be saved as Accelrys' car-files, MDL files, and Turbomole coordinate files. Viewmol can generate input files for Gaussian 9x/03. Viewmol's file format has been added to OpenBabel so that OpenBabel can serve as an input as well as an output filter for coordinates.

Registry entries: SciCrunch  OMICtools 
Screenshots of package viewmol

Official Debian packages with lower relevance

Rasmol
visualization of biological macromolecules
Versions of package rasmol
ReleaseVersionArchitectures
sid2.7.6.0-1amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
squeeze2.7.5-1amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
wheezy2.7.5.2-1amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
jessie2.7.5.2-2amd64,armel,armhf,i386
stretch2.7.5.2-2amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,s390x
buster2.7.6.0-1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
bullseye2.7.6.0-1amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
Debtags of package rasmol:
fieldchemistry
interfacex11
roleprogram
scopeutility
uitoolkitgtk
uselearning, viewing
x11application
Popcon: 170 users (4 upd.)*
Versions and Archs
License: DFSG free
Git

RasMol is a molecular graphics program intended for the visualisation of proteins, nucleic acids and small molecules. The program is aimed at display, teaching and generation of publication quality images.

The program reads in a molecule coordinate file and interactively displays the molecule on the screen in a variety of colour schemes and molecule representations. Currently available representations include depth-cued wireframes, 'Dreiding' sticks, spacefilling (CPK) spheres, ball and stick, solid and strand biomolecular ribbons, atom labels and dot surfaces.

Supported input file formats include Protein Data Bank (PDB), Tripos Associates' Alchemy and Sybyl Mol2 formats, Molecular Design Limited's (MDL) Mol file format, Minnesota Supercomputer Center's (MSC) XYZ (XMol) format, CHARMm format, CIF format and mmCIF format files.

This package installs two versions of RasMol, rasmol-gtk has a modern GTK-based user interface and rasmol-classic is the version with the old Xlib GUI.

The package is enhanced by the following packages: rasmol-doc
Please cite: Roger A. Sayle and E. James Milner-White: RasMol: Biomolecular graphics for all. (PubMed) Trends in Biochemical Sciences (TIBS) 20(9):374 (1995)
Registry entries: Bio.tools  OMICtools 
Screenshots of package rasmol
*Popularitycontest results: number of people who use this package regularly (number of people who upgraded this package recently) out of 203196