Tasks page
This is a list of the Tasks DebiChem is made of:
Table of contents
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
-
Tandem mass spectrometry (MS/MS) search engine
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Freesasa
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Solvent Accessible Surface Area of biomolecules
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Libmstoolkit-tools
-
libraries for manipulating mass spectrometry data - tools
-
Libpwiz-tools
-
ProteoWizard command line tools
-
Lutefisk
-
de novo interpretation of peptide CID spectra
-
Massxpert
-
transitional package for massxpert -> massxpert2
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Minexpert2
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MS^n mass spectrometric data visualization and mining (runtime)
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Mmass
-
Mass spectrometry tool for proteomics
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Openms
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package for LC/MS data management and analysis
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Python3-pymzml
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mzML mass spectrometric data parsing (Python 3.x)
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R-cran-maldiquant
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GNU R package for quantitative analysis of mass spectrometry data
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R-cran-maldiquantforeign
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GNU R package providing import/export routines for MALDIquant
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R-cran-mixtools
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GNU R tools for analyzing finite mixture models
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R-cran-readbrukerflexdata
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GNU R package to read Bruker Daltonics *flex format files
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R-cran-readmzxmldata
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GNU R package to read mass spectrometry data in mzXML format
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R-other-amsmercury
-
efficient calculation of accurate masses and abundances of isotopic peaks
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R-other-curvefdp
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estimation of confidence levels for peptide identifications
-
R-other-iwrlars
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least angle regression, lasso, positive lasso and forward stagewise
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R-other-nitpick
-
peak identification for mass spectrometry data
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Tandem-mass
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mass spectrometry software for protein identification
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Toppic
-
Top-down proteoform identification and characterization (programs)
-
Xtpcpp
-
C++ version of X!TandemPipeline
Official Debian packages with lower relevance
-
Libisospec++-dev
-
Isotopic fine structure calculator (C++ development files)
-
Libpwiz-dev
-
library to perform proteomics data analyses (devel files)
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Libpwizlite-dev
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Library to load mzML/mzXML files (dev files)
Packaging has started and developers might try the packaging code in VCS
-
Biceps
-
error-tolerant peptide identification
This metapackage will install cheminformatics packages
useful for chemists.
Official Debian packages with high relevance
-
Libcdk-java
-
Chemistry Development Kit (CDK) Java libraries
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Libchemicaltagger-java
-
tool for semantic text-mining in chemistry
-
Libinchi-bin
-
International Chemical Identifier (InChI) algorithm (executable)
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Libjni-inchi-java
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Java Native Interface wrapper for InChI
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Libopenchemlib-java
-
framework providing cheminformatics core functionality
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Libopsin-java
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Chemical name to structure converter
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Liboscar4-java
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automated annotation of chemistry in scientific articles
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Openbabel
-
Chemical toolbox utilities (cli)
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Osra
-
optical structure recognition
-
Python3-indigo
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Organic Chemistry Toolkit (Python module)
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Python3-openbabel
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Chemical toolbox library (Python bindings)
-
Python3-rdkit
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Collection of cheminformatics and machine-learning software
-
Smiles-scripts
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command line tools to handle SMILES descriptors
This metapackage will install packages for crystallography which might be
useful for chemists.
Official Debian packages with high relevance
-
Drawxtl
-
crystal structure viewer
-
Gamgi
-
General Atomistic Modelling Graphic Interface (GAMGI)
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Gcrystal
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lightweight crystal structures visualizer
-
Gemmi
-
library for structural biology - executable
-
Libmmtf-java
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Java API for macromolecular transmission format encoder/decoder
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Pdb-tools
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tools for manipulating and editing PDB files
-
Python3-fabio
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I/O library for images produced by 2D X-ray detector - Python3
-
Python3-phonopy
-
phonon calculations at harmonic and quasi-harmonic levels (Python 3)
-
Shelxle
-
graphical user interface for SHELXL
-
Xcrysden
-
Crystalline and Molecular Structure Visualizer
This metapackage will install development packages
useful for chemists.
Official Debian packages with high relevance
-
Libblas-dev
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Basic Linear Algebra Subroutines 3, static library
-
Libbtas-dev
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Basic Tensor Algebra Subroutines Library (development files)
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Libdbcsr-dev
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Distributed Block Compressed Sparse Row matrix library
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Libelpa-dev
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Eigenvalue SoLvers for Petaflop-Applications (Development version)
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Libfftw3-dev
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Library for computing Fast Fourier Transforms - development
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Libga-dev
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C++ Library of Genetic Algorithm Components
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Libint-dev
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Evaluate the integrals in modern atomic and molecular theory (devel)
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Libint2-dev
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Computation Chemistry Integral Evaluation Library (development files)
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Liblapack-dev
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Library of linear algebra routines 3 - static version
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Libmadness-dev
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Numerical Environment for Scientific Simulation (development files)
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Libopenmm-dev
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C++ header files for the OpenMM library
-
Libpsi3-dev
-
Quantum Chemical Program Suite (Development Libraries)
-
Libsc-dev
-
Scientific Computing Toolkit (development files)
-
Libscalapack-mpi-dev
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Scalable Linear Algebra Package - Dev files for MPI
-
Libsimtkmolmodel-dev
-
C++ API for creating molecular models for SimTK (development files)
-
Libsymspg-dev
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C library for crystal symmetry determination (development files)
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Libtiledarray-dev
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Block-Sparse Tensor Library (development files)
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Libtrexio-dev
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TREX I/O library for efficient data I/O in quantum chemistry.
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Libxc-dev
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Library of Exchange-Correlation Functionals (development files)
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Mpi-default-dev
-
Standard MPI development files (metapackage)
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
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Ase
-
Atomic Simulation Environment
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Avogadro
-
Molecular Graphics and Modelling System
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Ballview
-
free molecular modeling and molecular graphics tool
-
C2x
-
converter between DFT electronic structure codes formats
-
Cclib
-
Parsers and algorithms for computational chemistry
-
Gabedit
-
graphical user interface to Ab Initio packages
-
Gausssum
-
parse and display Gaussian, GAMESS, and etc's output
-
Jmol
-
Molecular Viewer
-
Python3-pycifrw
-
CIF/STAR file support for Python
-
Travis
-
trajectory analyzer and visualizer
-
Viewmol
-
graphical front end for computational chemistry programs
-
Xcrysden
-
Crystalline and Molecular Structure Visualizer
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 :-(
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Bagel
-
Computational Chemistry Package
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Chemps2
-
Executable to call libchemps2-3t64 from the command line
-
Cp2k
-
Ab Initio Molecular Dynamics
-
Elk-lapw
-
All-Electron Density-Functional Electronic Structure Code
-
Ergo
-
Quantum chemistry program for large-scale calculations
-
Mpqc
-
Massively Parallel Quantum Chemistry Program
-
Mpqc3
-
Massively Parallel Quantum Chemistry Program
-
Nwchem
-
??? missing short description for package nwchem :-(
-
Openmolcas
-
Quantum chemistry software package
-
Psi3
-
Quantum Chemical Program Suite
-
Psi4
-
Quantum Chemical Program Suite
This metapackage will install Molecular Dynamics packages
which might be useful for chemists.
Official Debian packages with high relevance
-
Adun.app
-
Molecular Simulator for GNUstep (GUI)
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Cp2k
-
Ab Initio Molecular Dynamics
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Cpptraj
-
fast, parallelized molecular dynamics trajectory data analysis
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Gromacs
-
Molecular dynamics simulator, with building and analysis tools
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Lammps
-
Molecular Dynamics Simulator
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Nwchem
-
??? missing short description for package nwchem :-(
-
Python3-parmed
-
parameter and topology file editor and molecular mechanical simulator
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Python3-prody
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Python package for protein dynamics analysis
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Votca
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Molecular dynamics analysis - coarse-graining and charge transport
Packaging has started and developers might try the packaging code in VCS
-
Dl-poly-classic
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General purpose molecular dynamics simulation package
This metapackage will install 3D Molecular Modelling and Visualization
which might be useful for chemists.
Official Debian packages with high relevance
-
Avogadro
-
Molecular Graphics and Modelling System
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Ballview
-
free molecular modeling and molecular graphics tool
-
Ghemical
-
GNOME molecular modelling environment
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Mmb
-
model the structure and dynamics of macromolecules
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Openstructure
-
Open-Source Computational Structural Biology Framework
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Promod3
-
protein homology modelling engine
-
Pymol
-
Molecular Graphics System
No known packages available
-
Nmoldyn
-
interactive analysis program for Molecular Dynamics simulations
This metapackage will install packages doing periodic ab initio calculations
which might be useful for chemists.
Official Debian packages with high relevance
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Abinit
-
package for electronic structure calculations
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Cp2k
-
Ab Initio Molecular Dynamics
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Gpaw
-
DFT and beyond within the projector-augmented wave method
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Nwchem
-
??? missing short description for package nwchem :-(
-
Openmx
-
package for nano-scale material simulations
-
Quantum-espresso
-
Electronic-Structure and Ab-Initio Molecular Dynamics Suite
-
Wannier90
-
Maximally Localized Wannier Functions - executables
This metapackage will install Semi Empirical
which might be useful for chemists.
Official Debian packages with high relevance
-
Cp2k
-
Ab Initio Molecular Dynamics
-
Molds
-
Semi-empirical electronic structure and molecular dynamics
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Mopac
-
Molecular Orbital PACkage (MOPAC)
-
Mopac7-bin
-
Semi-empirical Quantum Chemistry Library (binaries)
-
Xtb
-
semiempirical extended tight-binding program package
This metapackage will install drawers for chemical structures which might be
useful for chemists.
Official Debian packages with high relevance
-
Bkchem
-
Chemical structures editor
-
Chemtool
-
chemical structures drawing program
-
Easychem
-
Draw high-quality molecules and 2D chemical formulas
-
Gchempaint
-
2D chemical structures editor for the GNOME2 desktop
-
Osra
-
optical structure recognition
-
Xdrawchem
-
Chemical structures and reactions editor
This metapackage will install 3D Viewers which might be useful for chemists.
Official Debian packages with high relevance
-
Adun.app
-
Molecular Simulator for GNUstep (GUI)
-
Avogadro
-
Molecular Graphics and Modelling System
-
Ballview
-
free molecular modeling and molecular graphics tool
-
Cclib
-
Parsers and algorithms for computational chemistry
-
Drawxtl
-
crystal structure viewer
-
Gabedit
-
graphical user interface to Ab Initio packages
-
Gamgi
-
General Atomistic Modelling Graphic Interface (GAMGI)
-
Garlic
-
visualization program for biomolecules
-
Gausssum
-
parse and display Gaussian, GAMESS, and etc's output
-
Gdis
-
molecular and crystal model viewer
-
Gdpc
-
visualiser of molecular dynamic simulations
-
Jmol
-
Molecular Viewer
-
Kalzium
-
periodic table and chemistry tools
-
Qutemol
-
interactive visualization of macromolecules
-
Rasmol
-
visualization of biological macromolecules
-
Raster3d
-
tools for generating images of proteins or other molecules
-
Shelxle
-
graphical user interface for SHELXL
-
V-sim
-
Visualize atomic structures
-
Viewmol
-
graphical front end for computational chemistry programs
-
Xbs
-
3-d models and movies of molecules
-
Xcrysden
-
Crystalline and Molecular Structure Visualizer
-
Xmakemol
-
program for visualizing atomic and molecular systems