DebiChem Project
Summary
The DebiChem Pure Blend contains 123 packages which are grouped by metapackages. Each metapackage will cause the installation of packages for a specific topic. The following table lists the metapackages of DebiChem

Tasks page

This is a list of the Tasks DebiChem is made of:

Table of contents

Analytical biochemistry - DebiChem Analytical BioChemistry

This metapackage will install packages which enable you to:

  • load and convert mass spectrometric data files;
  • edit biopolymer sequences;
  • elaborate complex mass spectrometry workflows;
  • perform protein database searches using tandem-ms data;
  • visualize and explore mass spectrometric data;
  • simulate isotopic clusters;
  • implement proteomics workflows.

Official Debian packages with high relevance

Comet-ms
??? missing short description for package comet-ms :-(
Freesasa
??? missing short description for package freesasa :-(
Libmstoolkit-tools
??? missing short description for package libmstoolkit-tools :-(
Libpwiz-tools
??? missing short description for package libpwiz-tools :-(
Lutefisk
??? missing short description for package lutefisk :-(
Massxpert
??? missing short description for package massxpert :-(
Minexpert2
??? missing short description for package minexpert2 :-(
Openms
??? missing short description for package openms :-(
Python3-pymzml
??? missing short description for package python3-pymzml :-(
R-cran-maldiquant
??? missing short description for package r-cran-maldiquant :-(
R-cran-maldiquantforeign
??? missing short description for package r-cran-maldiquantforeign :-(
R-cran-mixtools
??? missing short description for package r-cran-mixtools :-(
R-cran-readbrukerflexdata
??? missing short description for package r-cran-readbrukerflexdata :-(
R-cran-readmzxmldata
??? missing short description for package r-cran-readmzxmldata :-(
R-other-amsmercury
??? missing short description for package r-other-amsmercury :-(
R-other-curvefdp
??? missing short description for package r-other-curvefdp :-(
R-other-iwrlars
??? missing short description for package r-other-iwrlars :-(
R-other-nitpick
??? missing short description for package r-other-nitpick :-(
Tandem-mass
??? missing short description for package tandem-mass :-(
Toppic
??? missing short description for package toppic :-(
Xtpcpp
??? missing short description for package xtpcpp :-(

Official Debian packages with lower relevance

Libisospec++-dev
??? missing short description for package libisospec++-dev :-(
Libpwiz-dev
??? missing short description for package libpwiz-dev :-(
Libpwizlite-dev
??? missing short description for package libpwizlite-dev :-(

Packaging has started and developers might try the packaging code in VCS

Biceps
error-tolerant peptide identification
Mmass
Mass spectrometry tool for proteomics

Cheminformatics - DebiChem Cheminformatics

This metapackage will install cheminformatics packages useful for chemists.

Official Debian packages with high relevance

Libcdk-java
??? missing short description for package libcdk-java :-(
Libchemicaltagger-java
??? missing short description for package libchemicaltagger-java :-(
Libinchi-bin
??? missing short description for package libinchi-bin :-(
Libjni-inchi-java
??? missing short description for package libjni-inchi-java :-(
Libopenchemlib-java
??? missing short description for package libopenchemlib-java :-(
Libopsin-java
??? missing short description for package libopsin-java :-(
Liboscar4-java
??? missing short description for package liboscar4-java :-(
Openbabel
??? missing short description for package openbabel :-(
Osra
??? missing short description for package osra :-(
Python3-indigo
??? missing short description for package python3-indigo :-(
Python3-openbabel
??? missing short description for package python3-openbabel :-(
Python3-rdkit
??? missing short description for package python3-rdkit :-(
Smiles-scripts
??? missing short description for package smiles-scripts :-(

Crystallography - DebiChem crystallography

This metapackage will install packages for crystallography which might be useful for chemists.

Official Debian packages with high relevance

Drawxtl
??? missing short description for package drawxtl :-(
Gamgi
??? missing short description for package gamgi :-(
Gcrystal
??? missing short description for package gcrystal :-(
Gemmi
??? missing short description for package gemmi :-(
Libmmtf-java
??? missing short description for package libmmtf-java :-(
Pdb-tools
??? missing short description for package pdb-tools :-(
Python3-fabio
??? missing short description for package python3-fabio :-(
Python3-phonopy
??? missing short description for package python3-phonopy :-(
Shelxle
??? missing short description for package shelxle :-(
Xcrysden
??? missing short description for package xcrysden :-(

C/c++/fortran development - DebiChem C/C++/Fortran Development

This metapackage will install development packages useful for chemists.

Official Debian packages with high relevance

Libblas-dev
??? missing short description for package libblas-dev :-(
Libbtas-dev
??? missing short description for package libbtas-dev :-(
Libdbcsr-dev
??? missing short description for package libdbcsr-dev :-(
Libelpa-dev
??? missing short description for package libelpa-dev :-(
Libfftw3-dev
??? missing short description for package libfftw3-dev :-(
Libga-dev
??? missing short description for package libga-dev :-(
Libint-dev
??? missing short description for package libint-dev :-(
Libint2-dev
??? missing short description for package libint2-dev :-(
Liblapack-dev
??? missing short description for package liblapack-dev :-(
Libmadness-dev
??? missing short description for package libmadness-dev :-(
Libopenmm-dev
??? missing short description for package libopenmm-dev :-(
Libpsi3-dev
??? missing short description for package libpsi3-dev :-(
Libsc-dev
??? missing short description for package libsc-dev :-(
Libscalapack-mpi-dev
??? missing short description for package libscalapack-mpi-dev :-(
Libsimtkmolmodel-dev
??? missing short description for package libsimtkmolmodel-dev :-(
Libsymspg-dev
??? missing short description for package libsymspg-dev :-(
Libtiledarray-dev
??? missing short description for package libtiledarray-dev :-(
Libtrexio-dev
??? missing short description for package libtrexio-dev :-(
Libxc-dev
??? missing short description for package libxc-dev :-(
Mpi-default-dev
??? missing short description for package mpi-default-dev :-(

Input preparation and output processing - DebiChem input preparation and output processing

This metapackage will install graphical frontends and input generators/output processors for computational chemistry packages which might be useful for chemists.

Official Debian packages with high relevance

Ase
??? missing short description for package ase :-(
Avogadro
??? missing short description for package avogadro :-(
Ballview
??? missing short description for package ballview :-(
C2x
??? missing short description for package c2x :-(
Cclib
??? missing short description for package cclib :-(
Gabedit
??? missing short description for package gabedit :-(
Gausssum
??? missing short description for package gausssum :-(
Jmol
??? missing short description for package jmol :-(
Python3-pycifrw
??? missing short description for package python3-pycifrw :-(
Travis
??? missing short description for package travis :-(
Xcrysden
??? missing short description for package xcrysden :-(

Packaging has started and developers might try the packaging code in VCS

Viewmol
graphical front end for computational chemistry programs

Molecular ab initio calculations - DebiChem Molecular Ab Initio Calculations

This metapackage will install packages doing molecular ab initio calculations which might be useful for chemists.

Official Debian packages with high relevance

Aces3
??? missing short description for package aces3 :-(
Bagel
??? missing short description for package bagel :-(
Chemps2
??? missing short description for package chemps2 :-(
Cp2k
??? missing short description for package cp2k :-(
Elk-lapw
??? missing short description for package elk-lapw :-(
Ergo
??? missing short description for package ergo :-(
Mpqc
??? missing short description for package mpqc :-(
Nwchem
??? missing short description for package nwchem :-(
Openmolcas
??? missing short description for package openmolcas :-(
Psi3
??? missing short description for package psi3 :-(
Psi4
??? missing short description for package psi4 :-(

Packaging has started and developers might try the packaging code in VCS

Mpqc3
Massively Parallel Quantum Chemistry Program

Molecular dynamics - DebiChem Molecular Dynamics

This metapackage will install Molecular Dynamics packages which might be useful for chemists.

Official Debian packages with high relevance

Adun.app
??? missing short description for package adun.app :-(
Cp2k
??? missing short description for package cp2k :-(
Cpptraj
??? missing short description for package cpptraj :-(
Gromacs
??? missing short description for package gromacs :-(
Lammps
??? missing short description for package lammps :-(
Nwchem
??? missing short description for package nwchem :-(
Python3-parmed
??? missing short description for package python3-parmed :-(
Python3-prody
??? missing short description for package python3-prody :-(
Votca
??? missing short description for package votca :-(

Packaging has started and developers might try the packaging code in VCS

Dl-poly-classic
General purpose molecular dynamics simulation package

Molecular modelling - DebiChem 3D Molecular Modelling and Visualization

This metapackage will install 3D Molecular Modelling and Visualization which might be useful for chemists.

Official Debian packages with high relevance

Avogadro
??? missing short description for package avogadro :-(
Ballview
??? missing short description for package ballview :-(
Ghemical
??? missing short description for package ghemical :-(
Mmb
??? missing short description for package mmb :-(
Openstructure
??? missing short description for package openstructure :-(
Promod3
??? missing short description for package promod3 :-(
Pymol
??? missing short description for package pymol :-(

No known packages available

Nmoldyn
interactive analysis program for Molecular Dynamics simulations

Periodic ab initio calculations - DebiChem Periodic Ab Initio Calculations

This metapackage will install packages doing periodic ab initio calculations which might be useful for chemists.

Official Debian packages with high relevance

Abinit
??? missing short description for package abinit :-(
Cp2k
??? missing short description for package cp2k :-(
Gpaw
??? missing short description for package gpaw :-(
Nwchem
??? missing short description for package nwchem :-(
Quantum-espresso
??? missing short description for package quantum-espresso :-(
Wannier90
??? missing short description for package wannier90 :-(

Packaging has started and developers might try the packaging code in VCS

Openmx
package for nano-scale material simulations

Semi empirical calculations - DebiChem Semi Empirical

This metapackage will install Semi Empirical which might be useful for chemists.

Official Debian packages with high relevance

Cp2k
??? missing short description for package cp2k :-(
Molds
??? missing short description for package molds :-(
Mopac
??? missing short description for package mopac :-(
Mopac7-bin
??? missing short description for package mopac7-bin :-(
Xtb
??? missing short description for package xtb :-(

Chemical formula/structure editors - DebiChem chemical formular/structure editors

This metapackage will install drawers for chemical structures which might be useful for chemists.

Official Debian packages with high relevance

Bkchem
??? missing short description for package bkchem :-(
Chemtool
??? missing short description for package chemtool :-(
Easychem
??? missing short description for package easychem :-(
Gchempaint
??? missing short description for package gchempaint :-(
Osra
??? missing short description for package osra :-(
Xdrawchem
??? missing short description for package xdrawchem :-(

3d visualization - DebiChem 3D Viewers

This metapackage will install 3D Viewers which might be useful for chemists.

Official Debian packages with high relevance

Adun.app
??? missing short description for package adun.app :-(
Avogadro
??? missing short description for package avogadro :-(
Ballview
??? missing short description for package ballview :-(
Cclib
??? missing short description for package cclib :-(
Drawxtl
??? missing short description for package drawxtl :-(
Gabedit
??? missing short description for package gabedit :-(
Gamgi
??? missing short description for package gamgi :-(
Garlic
??? missing short description for package garlic :-(
Gausssum
??? missing short description for package gausssum :-(
Gdis
??? missing short description for package gdis :-(
Gdpc
??? missing short description for package gdpc :-(
Jmol
??? missing short description for package jmol :-(
Kalzium
??? missing short description for package kalzium :-(
Qutemol
??? missing short description for package qutemol :-(
Rasmol
??? missing short description for package rasmol :-(
Raster3d
??? missing short description for package raster3d :-(
Shelxle
??? missing short description for package shelxle :-(
V-sim
??? missing short description for package v-sim :-(
Xbs
??? missing short description for package xbs :-(
Xcrysden
??? missing short description for package xcrysden :-(
Xmakemol
??? missing short description for package xmakemol :-(

Packaging has started and developers might try the packaging code in VCS

Viewmol
graphical front end for computational chemistry programs