Summary
Chemistry
Debian Science Chemistry packages
This metapackage will install Debian Science packages related to
Chemistry. You might also be interested in the field::chemistry
debtag and, depending on your focus, in the education-chemistry
metapackage.
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 Science
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 Science mailing list
Links to other tasks
|
Debian Science Chemistry packages
Official Debian packages with high relevance
adun.app
Molecular Simulator for GNUstep (GUI)
|
Versions of package adun.app |
Release | Version | Architectures |
bullseye | 0.81-14 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 0.81-13 | amd64,arm64,armhf,i386 |
jessie | 0.81-6 | amd64,armel,armhf,i386 |
stretch | 0.81-9 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
sid | 0.81-14 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
trixie | 0.81-14 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 0.81-14 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
Debtags of package adun.app: |
field | biology, biology:structural |
interface | x11 |
role | program |
scope | application |
suite | gnustep |
uitoolkit | gnustep |
use | analysing, organizing, viewing |
works-with | 3dmodel, db |
x11 | application |
|
License: DFSG free
|
Adun is a biomolecular simulator that also includes data management and
analysis capabilities. It was developed at the Computational Biophysics
and Biochemistry Laboratory, a part of the Research Unit on Biomedical
Informatics of the UPF.
This package contains UL, the Adun GUI frontend.
|
|
apbs
Adaptive Poisson Boltzmann Solver
|
Versions of package apbs |
Release | Version | Architectures |
bullseye | 3.0.0+dfsg1-3 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
stretch | 1.4-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 1.4-1 | amd64,arm64,armhf,i386 |
bookworm | 3.4.1-5 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
jessie | 1.4-1 | amd64,armel,armhf,i386 |
sid | 3.4.1-6 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
Debtags of package apbs: |
field | chemistry |
interface | commandline |
role | program |
scope | utility |
|
License: DFSG free
|
APBS is a software package for the numerical solution of the
Poisson-Boltzmann equation (PBE), one of the most popular continuum
models for describing electrostatic interactions between molecular
solutes in salty, aqueous media. Continuum electrostatics plays an
important role in several areas of biomolecular simulation, including:
- simulation of diffusional processes to determine ligand-protein and
protein-protein binding kinetics,
- implicit solvent molecular dynamics of biomolecules ,
- solvation and binding energy calculations to determine
ligand-protein and protein-protein equilibrium binding constants
and aid in rational drug design,
- and biomolecular titration studies.
APBS was designed to efficiently evaluate electrostatic properties for
such simulations for a wide range of length scales to enable the
investigation of molecules with tens to millions of atoms.
This package contains the apbs program and utilities.
|
|
atomes
atomic-scale 3D modeling toolbox
|
Versions of package atomes |
Release | Version | Architectures |
trixie | 1.1.14-1.1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm-backports | 1.1.14-1.1~bpo12+1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 1.1.14-1.1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
upstream | 1.1.15 |
|
License: DFSG free
|
Atomes is a tool box to analyze (physico-chemical properties calculations),
visualize (atoms, bonds, colormaps, measurements, coordination polyedra ...)
create (crystal builder, molecular library, surface creation and
passivation ...) 3D atomistic models.
Atomes offers a workspace capable of handling many projects opened
simultaneously.
The different projects in the workspace can exchange data: analysis results,
atomic coordinates...
Atomes also provides an advanced input preparation system for further
calculations using well known molecular dynamics codes:
Classical MD: DLPOLY and LAMMPS
- ab-initio MD: CPMD and CP2K
- QM-MM MD: CPMD and CP2K
To prepare the input files for these calculations is likely to be the key, and
most complicated step towards MD simulations.
Atomes offers a user-friendly assistant to help and guide the scientist step
by step to achieve this crucial step.
This package provides the binaries.
The package is enhanced by the following packages:
atomes-data
|
|
avogadro
Molecular Graphics and Modelling System
|
Versions of package avogadro |
Release | Version | Architectures |
bookworm | 1.97.0-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
stretch | 1.2.0-1+deb9u1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bullseye | 1.93.0-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
jessie | 1.0.3-10.1 | amd64,armel,armhf,i386 |
sid | 1.99.0-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
trixie | 1.99.0-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
buster | 1.2.0-4 | amd64,arm64,armhf,i386 |
Debtags of package avogadro: |
field | chemistry |
role | program |
uitoolkit | qt |
use | viewing |
|
License: DFSG free
|
Avogadro is a molecular graphics and modelling system targeted at molecules
and biomolecules. It can visualize properties like molecular orbitals or
electrostatic potentials and features an intuitive molecular builder.
Features include:
- Molecular modeller with automatic force-field based geometry optimization
- Molecular Mechanics including constraints and conformer searches
- Visualization of molecular orbitals and general isosurfaces
- Visualization of vibrations and plotting of vibrational spectra
- Support for crystallographic unit cells
- Input generation for the Gaussian, GAMESS and MOLPRO quantum chemistry
packages
- Flexible plugin architecture and Python scripting
File formats Avogadro can read include PDB, XYZ, CML, CIF, Molden, as well as
Gaussian, GAMESS and MOLPRO output.
|
|
bkchem
Chemical structures editor
|
Versions of package bkchem |
Release | Version | Architectures |
buster | 0.13.0-6 | all |
bookworm | 0.14.0~pre4+git20211228-3 | all |
trixie | 0.14.0~pre4+git20211228-4 | all |
sid | 0.14.0~pre4+git20211228-4 | all |
jessie | 0.13.0-4 | all |
stretch | 0.13.0-5 | all |
Debtags of package bkchem: |
field | chemistry |
role | program |
|
License: DFSG free
|
BKchem is a free chemical drawing program, which is written in Python.
Some of the features, you can expect:
- Drawing (bond-by-bond drawing; templates for common rings; expanding of
common-groups; draws radicals, charges, arrows; color support ...)
- Editing (unlimited undo and redo capabilities; aligning; scaling;
rotation (2D, 3D) ...)
- Export/Import (fully supported SVG-, OpenOffice.org-Draw-, EPS-export;
basic support for CML1 and CML2 import and export)
|
|
bodr
Blue Obelisk Data Repository
|
Versions of package bodr |
Release | Version | Architectures |
sid | 10-3 | all |
bookworm | 10-2 | all |
bullseye | 10-2 | all |
buster | 10-1 | all |
stretch | 10-1 | all |
jessie | 10-1 | all |
trixie | 10-3 | all |
Debtags of package bodr: |
role | app-data |
|
License: DFSG free
|
Common repository of chemical and physical facts that aim
to increase interoperability between chemistry programs.
https://dx.doi.org/10.1021/ci050400b
Please cite:
Peter Murray-Rust:
The Blue Obelisk
(eprint)
CDK News
2(2):43-46
(2005)
|
|
chemeq
Parser for chemical formula and equilibria
|
Versions of package chemeq |
Release | Version | Architectures |
jessie | 2.12-1 | amd64,armel,armhf,i386 |
bookworm | 2.23-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 2.19-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 2.18-1 | amd64,arm64,armhf,i386 |
trixie | 3.6-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
stretch | 2.12-2 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
sid | 3.6-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
Debtags of package chemeq: |
devel | interpreter |
field | chemistry |
interface | commandline |
role | program |
scope | utility |
use | calculating, learning, text-formatting, typesetting |
works-with | text |
works-with-format | tex |
|
License: DFSG free
|
chemeq is a basic standalone filter written in C language,
flex and bison. It inputs strings like:
2H2 + O2 ---> 2 H2O
then it outputs LaTeX code and messages about the equilibrium of a
chemical reaction.
example:~/src$ echo "2H2 + O2 ---> 2 H2O" | chemeq -lc
2\,H_{2}\,+\,O_{2}\,\rightarrow\,2\,H_{2}O
OK
|
|
chemical-mime-data
chemical MIME and file type support for desktops
|
Versions of package chemical-mime-data |
Release | Version | Architectures |
buster | 0.1.94-7 | all |
jessie | 0.1.94-6 | all |
stretch | 0.1.94-6 | all |
bullseye | 0.1.94-7.1 | all |
bookworm | 0.1.94-7.2 | all |
trixie | 0.1.94-7.2 | all |
sid | 0.1.94-7.2 | all |
Debtags of package chemical-mime-data: |
field | biology, chemistry |
role | app-data |
use | organizing |
|
License: DFSG free
|
The chemical media type and various subtypes have been proposed by
Henry Rzepa, Peter-Murray Rust and Benjamin Whitaker in 1996 as an
addition to the existing MIME types. The proposal didn't succeed
but various applications make use of these MIME/file types. This
package adds support to Linux desktops to detect and recognize
files of the chemical/* media type.
See also for http://www.ch.ic.ac.uk/chemime/.
|
|
chemical-structures
web service providing molecular structures in open formats
|
Versions of package chemical-structures |
Release | Version | Architectures |
bullseye | 2.2.dfsg.0-18 | all |
trixie | 2.2.dfsg.0-20 | all |
sid | 2.2.dfsg.0-20 | all |
buster | 2.2.dfsg.0-13 | all |
stretch | 2.2.dfsg.0-12 | all |
jessie | 2.2.dfsg.0-12 | all |
bookworm | 2.2.dfsg.0-20 | all |
Debtags of package chemical-structures: |
field | biology, biology:bioinformatics, chemistry |
interface | commandline, web |
role | data, program |
science | visualisation |
use | comparing, converting, learning, viewing |
|
License: DFSG free
|
This web service allows one to browse a rich set of molecular
structures provided by the package chemical-structures-data, and
eventually have them translated to other open formats, thanks to
openbabel.
|
|
chemtool
chemical structures drawing program
|
Versions of package chemtool |
Release | Version | Architectures |
bullseye | 1.6.14-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 1.6.14-3 | amd64,arm64,armhf,i386 |
stretch | 1.6.14-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 1.6.14-1 | amd64,armel,armhf,i386 |
sid | 1.6.14-6 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
trixie | 1.6.14-6 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 1.6.14-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
Debtags of package chemtool: |
field | chemistry |
interface | x11 |
role | program |
scope | application |
uitoolkit | gtk |
use | editing, learning |
works-with | image, image:vector |
works-with-format | svg |
x11 | application |
|
License: DFSG free
|
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.
|
|
cp2k
Ab Initio Molecular Dynamics
|
Versions of package cp2k |
Release | Version | Architectures |
sid | 2023.2-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,s390x |
stretch | 4.1-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bookworm | 2023.1-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 6.1-2 | amd64,arm64,armhf,i386 |
bullseye | 8.1-9 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
jessie | 2.5.1-3 | amd64,armel,armhf,i386 |
upstream | 2024.3 |
|
License: DFSG free
|
CP2K is a program to perform simulations of solid state, liquid, molecular and
biological systems. It is especially aimed at massively parallel and linear
scaling electronic structure methods and state-of-the-art ab-initio molecular
dynamics (AIMD) simulations.
CP2K is optimized for the mixed Gaussian and Plane-Waves (GPW) method based on
pseudopotentials, but is able to run all-electron or pure plane-wave/Gaussian
calculations as well. Features include:
Ab-initio Electronic Structure Theory Methods using the QUICKSTEP module:
- Density-Functional Theory (DFT) energies and forces
- Hartree-Fock (HF) energies and forces
- Moeller-Plesset 2nd order perturbation theory (MP2) energies and forces
- Random Phase Approximation (RPA) energies
- Gas phase or Periodic boundary conditions (PBC)
- Basis sets include various standard Gaussian-Type Orbitals (GTOs), Pseudo-
potential plane-waves (PW), and a mixed Gaussian and (augmented) plane wave
approach (GPW/GAPW)
- Norm-conserving, seperable Goedecker-Teter-Hutter (GTH) and non-linear core
corrected (NLCC) pseudopotentials, or all-electron calculations
- Local Density Approximation (LDA) XC functionals including SVWN3, SVWN5,
PW92 and PADE
- Gradient-corrected (GGA) XC functionals including BLYP, BP86, PW91, PBE and
HCTH120 as well as the meta-GGA XC functional TPSS
- Hybrid XC functionals with exact Hartree-Fock Exchange (HFX) including
B3LYP, PBE0 and MCY3
- Double-hybrid XC functionals including B2PLYP and B2GPPLYP
- Additional XC functionals via LibXC
- Dispersion corrections via DFT-D2 and DFT-D3 pair-potential models
- Non-local van der Waals corrections for XC functionals including B88-vdW,
PBE-vdW and B97X-D
- DFT+U (Hubbard) correction
- Density-Fitting for DFT via Bloechl or Density Derived Atomic Point Charges
(DDAPC) charges, for HFX via Auxiliary Density Matrix Methods (ADMM) and
for MP2/RPA via Resolution-of-identity (RI)
- Sparse matrix and prescreening techniques for linear-scaling Kohn-Sham (KS)
matrix computation
- Orbital Transformation (OT) or Direct Inversion of the iterative subspace
(DIIS) self-consistent field (SCF) minimizer
- Local Resolution-of-Identity Projector Augmented Wave method (LRIGPW)
- Absolutely Localized Molecular Orbitals SCF (ALMO-SCF) energies for linear
scaling of molecular systems
- Excited states via time-dependent density-functional perturbation theory
(TDDFPT)
Ab-initio Molecular Dynamics:
- Born-Oppenheimer Molecular Dynamics (BOMD)
- Ehrenfest Molecular Dynamics (EMD)
- PS extrapolation of initial wavefunction
- Time-reversible Always Stable Predictor-Corrector (ASPC) integrator
- Approximate Car-Parrinello like Langevin Born-Oppenheimer Molecular Dynamics
(Second-Generation Car-Parrinello Molecular Dynamics (SGCP))
Mixed quantum-classical (QM/MM) simulations:
- Real-space multigrid approach for the evaluation of the Coulomb
interactions between the QM and the MM part
- Linear-scaling electrostatic coupling treating of periodic boundary
conditions
- Adaptive QM/MM
Further Features include:
- Single-point energies, geometry optimizations and frequency calculations
- Several nudged-elastic band (NEB) algorithms (B-NEB, IT-NEB, CI-NEB, D-NEB)
for minimum energy path (MEP) calculations
- Global optimization of geometries
- Solvation via the Self-Consistent Continuum Solvation (SCCS) model
- Semi-Empirical calculations including the AM1, RM1, PM3, MNDO, MNDO-d, PNNL
and PM6 parametrizations, density-functional tight-binding (DFTB) and
self-consistent-polarization tight-binding (SCP-TB), with or without
periodic boundary conditions
- Classical Molecular Dynamics (MD) simulations in microcanonical ensemble
(NVE) or canonical ensmble (NVT) with Nose-Hover and canonical sampling
through velocity rescaling (CSVR) thermostats
- Metadynamics including well-tempered Metadynamics for Free Energy
calculations
- Classical Force-Field (MM) simulations
- Monte-Carlo (MC) KS-DFT simulations
- Static (e.g. spectra) and dynamical (e.g. diffusion) properties
- ATOM code for pseudopotential generation
- Integrated molecular basis set optimization
CP2K does not implement conventional Car-Parrinello Molecular Dynamics (CPMD).
|
|
drawxtl
|
Versions of package drawxtl |
Release | Version | Architectures |
stretch | 5.5-3 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 5.5-3 | amd64,arm64,armhf,i386 |
jessie | 5.5-3 | amd64,armel,armhf,i386 |
trixie | 5.5-6.1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
sid | 5.5-6.1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 5.5-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 5.5-5 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
Debtags of package drawxtl: |
interface | x11 |
role | program |
uitoolkit | glut |
x11 | application |
|
License: DFSG free
|
DRAWxtl reads a basic description of the crystal structure, which includes
unit-cell parameters, space group, atomic coordinates, thermal parameters or
a Fourier map, and outputs a geometry object that contains polyhedra, planes,
lone-pair cones, spheres or ellipsoids, bonds, iso-surface Fourier contours
and the unit-cell boundary.
Four forms of graphics are produced:
- an OpenGL window for immediate viewing
- the Persistence of Vision Ray Tracer (POV-RAY) scene language for
publication-quality drawings
- the Virtual Reality Modeling Language (VRML) for dissemination
across the Internet
- a Postscript rendering of the OpenGL window for those who want
high-quality output but do not have POV-RAY installed.
File formats DRAWxtl can read include CIF, FDAT, FullProf (pcr), GSAS, SCHAKAL,
SHELX, DISCUS and WIEN2k.
|
|
easychem
Draw high-quality molecules and 2D chemical formulas
|
Versions of package easychem |
Release | Version | Architectures |
bookworm | 0.6-9 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 0.6-8 | amd64,arm64,armhf,i386 |
stretch | 0.6-8 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 0.6-8 | amd64,armel,armhf,i386 |
sid | 0.6-9 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
trixie | 0.6-9 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bullseye | 0.6-9 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
Debtags of package easychem: |
field | chemistry |
interface | x11 |
role | program |
uitoolkit | gtk |
use | editing, learning, viewing |
x11 | application |
|
License: DFSG free
|
EasyChem is a program that helps you creating high quality diagrams of
molecules and 2D chemical formulas that can be exported to PDF, PS, LaTeX
and fig.
EasyChem was originally developed to create diagrams for chemistry books and
is now frequently used for this purpose in commercial and non-commercial
chemistry-related books.
|
|
feff85exafs
Open Source theoretical EXAFS calculations
|
Versions of package feff85exafs |
Release | Version | Architectures |
trixie | 0.2+dfsg-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 0.2+dfsg-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 0.2+dfsg-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
|
License: DFSG free
|
The feff85exafs project aims to provide high quality theoretical standards for
EXAFS analysis within an open source, freely re-distributable framework.
|
|
gabedit
graphical user interface to Ab Initio packages
|
Versions of package gabedit |
Release | Version | Architectures |
stretch | 2.4.8-3 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bookworm | 2.5.1+ds-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 2.5.1+ds-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
buster | 2.4.8-3 | amd64,arm64,armhf,i386 |
jessie | 2.4.8-1 | amd64,armel,armhf,i386 |
bullseye | 2.5.1~20200828-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
Debtags of package gabedit: |
field | chemistry |
role | program |
uitoolkit | gtk |
|
License: DFSG free
|
Gabedit is a graphical user interface to computational chemistry
packages like:
- MPQC
- GAMESS-US
- Gaussian
- Molcas
- Molpro
- Q-Chem
These Ab Initio software packages might run locally or on a remote
server (supporting FTP, RSH and SSH). Gabedit can display a variety
of calculation results including most major molecular file formats.
The advanced "Molecule Builder" allows one to rapidly sketch in
molecules and examine them in 3D. Graphics can further be exported
to various formats, including animations.
slurm-wlm-torque and gridengine-client are workload managers which
provide wrappers for PBS commands. Gabedit also allows one to
configure it for any other workload manager.
|
|
galculator
|
Versions of package galculator |
Release | Version | Architectures |
sid | 2.1.4-1.2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
trixie | 2.1.4-1.2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
buster | 2.1.4-1 | amd64,arm64,armhf,i386 |
bookworm | 2.1.4-1.2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 2.1.4-1.1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
jessie | 2.1.3-1 | amd64,armel,armhf,i386 |
stretch | 2.1.4-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
Debtags of package galculator: |
field | mathematics |
interface | x11 |
role | program |
scope | utility |
uitoolkit | gtk |
x11 | application |
|
License: DFSG free
|
galculator is a scientific calculator. It supports different number
bases (DEC/HEX/OCT/BIN) and angles bases (DEG/RAD/GRAD) and features a
wide range of mathematical (basic arithmetic operations, trigonometric
functions, etc) and other useful functions (memory, etc) at the moment.
galculator can be used in algebraic mode as well as in Reverse Polish
Notation (RPN).
|
|
gamgi
General Atomistic Modelling Graphic Interface (GAMGI)
|
Versions of package gamgi |
Release | Version | Architectures |
bullseye | 0.17.3-3 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
jessie | 0.17.1-1 | amd64,armel,armhf,i386 |
stretch | 0.17.1-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 0.17.3-2 | amd64,arm64,armhf,i386 |
bookworm | 0.17.5-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 0.17.5-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
Debtags of package gamgi: |
role | program |
uitoolkit | gtk |
|
License: DFSG free
|
The General Atomistic Modelling Graphic Interface (GAMGI) provides
a graphical interface to build, view and analyze atomic structures.
The program is aimed at the scientific community and provides a
graphical interface to study atomic structures and to prepare images
for presentations, and for teaching the atomic structure of matter.
|
|
garlic
visualization program for biomolecules
|
Versions of package garlic |
Release | Version | Architectures |
sid | 1.6-3 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
jessie | 1.6-1.1 | amd64,armel,armhf,i386 |
stretch | 1.6-1.1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 1.6-3 | amd64,arm64,armhf,i386 |
bullseye | 1.6-3 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 1.6-3 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 1.6-3 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
Debtags of package garlic: |
field | biology, chemistry |
interface | x11 |
role | program |
scope | utility |
uitoolkit | xlib |
use | viewing |
x11 | application |
|
License: DFSG free
|
Garlic is written for the investigation of membrane proteins. It may be
used to visualize other proteins, as well as some geometric objects.
This version of garlic recognizes PDB format version 2.1. Garlic may
also be used to analyze protein sequences.
It only depends on the X libraries, no other libraries are needed.
Features include:
- The slab position and thickness are visible in a small window.
- Atomic bonds as well as atoms are treated as independent drawable
objects.
- The atomic and bond colors depend on position. Five mapping modes
are available (as for slab).
- Capable to display stereo image.
- Capable to display other geometric objects, like membrane.
- Atomic information is available for atom covered by the mouse
pointer. No click required, just move the mouse pointer over the
structure!
- Capable to load more than one structure.
- Capable to draw Ramachandran plot, helical wheel, Venn diagram,
averaged hydrophobicity and hydrophobic moment plot.
- The command prompt is available at the bottom of the main window.
It is able to display one error message and one command string.
Please cite:
Damir Zucic and Davor Juretic:
Precise Annotation of Transmembrane Segments with Garlic - a Free Molecular Visualization Program
(eprint)
Croatica Chemica Acta
77(1-2):397-401
(2004)
|
|
gausssum
parse and display Gaussian, GAMESS, and etc's output
|
Versions of package gausssum |
Release | Version | Architectures |
bookworm | 3.0.2-2 | all |
trixie | 3.0.2-2 | all |
jessie | 2.2.6.1-1 | all |
sid | 3.0.2-2 | all |
buster | 3.0.2-1 | all |
bullseye | 3.0.2-2 | all |
stretch | 3.0.1.1-1 | all |
Debtags of package gausssum: |
field | chemistry |
role | program |
|
License: DFSG free
|
GaussSum parses the output files of ADF, GAMESS, GAMESS-UK, Gaussian, Jaguar
and PC GAMESS calculations to extract useful information.
GaussSum uses GNUPlot to display the progress of geometry optimisations,
density of states spectrum, UV-VIS spectra, IR spectra, Raman spectra,
and electron density difference maps. It can also display all lines containing
an arbitrary phrase and more.
|
|
gchempaint
2D chemical structures editor for the GNOME2 desktop
|
Versions of package gchempaint |
Release | Version | Architectures |
bullseye | 0.14.17-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 0.14.17-6.1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 0.14.17-6.2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
stretch | 0.14.15-1+deb9u1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 0.14.9-1 | amd64,armel,armhf,i386 |
buster | 0.14.17-1.1 | amd64,arm64,armhf,i386 |
Debtags of package gchempaint: |
field | chemistry |
interface | x11 |
role | program |
suite | gnome |
uitoolkit | gtk |
use | editing, learning |
x11 | application |
|
License: DFSG free
|
GChemPaint is an editor for 2D chemical structures with a multiple
document interface. Drawn molecules can be searched at NIST Webbook
and PubChem.
|
|
gcrystal
lightweight crystal structures visualizer
|
Versions of package gcrystal |
Release | Version | Architectures |
jessie | 0.14.9-1 | amd64,armel,armhf,i386 |
buster | 0.14.17-1.1 | amd64,arm64,armhf,i386 |
stretch | 0.14.15-1+deb9u1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bookworm | 0.14.17-6.1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 0.14.17-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 0.14.17-6.2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
Debtags of package gcrystal: |
field | chemistry |
interface | x11 |
role | program |
uitoolkit | gtk |
x11 | application |
|
License: DFSG free
|
GNOME Crystal is a light model visualizer for crystal-structures. It
is based on the GNOME Chemistry Utils and should display models of all
sorts of crystal microscopic structures using OpenGL.
|
|
gcu-bin
GNOME chemistry utils (helper applications)
|
Versions of package gcu-bin |
Release | Version | Architectures |
bullseye | 0.14.17-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
stretch | 0.14.15-1+deb9u1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 0.14.9-1 | amd64,armel,armhf,i386 |
sid | 0.14.17-6.2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
buster | 0.14.17-1.1 | amd64,arm64,armhf,i386 |
bookworm | 0.14.17-6.1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
Debtags of package gcu-bin: |
role | program |
uitoolkit | gtk |
|
License: DFSG free
|
The GNOME Chemistry Utils provide C++ classes and Gtk+-2 widgets
related to chemistry. They will be used in future versions of both
gcrystal and gchempaint.
This package provides 4 applications:
- a molecular structures viewer (GChem3D)
- a molar mass calculator (GChemCalc)
- a periodic table of the elements (GChemTable)
- a spectra viewer (GSpectrum)
|
|
gcu-plugin
??? missing short description for package gcu-plugin :-(
|
Versions of package gcu-plugin |
Release | Version | Architectures |
jessie | 0.14.9-1 | amd64,armel,armhf,i386 |
Debtags of package gcu-plugin: |
field | chemistry |
role | plugin |
uitoolkit | gtk |
|
License: DFSG free
|
|
|
gdis
molecular and crystal model viewer
|
Versions of package gdis |
Release | Version | Architectures |
stretch | 0.90-5 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
sid | 0.90-6 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 0.90-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 0.90-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 0.90-5 | amd64,arm64,armhf,i386 |
jessie | 0.90-5 | amd64,armel,armhf,i386 |
Debtags of package gdis: |
field | chemistry |
interface | 3d, x11 |
role | program |
uitoolkit | gtk |
use | editing, learning, viewing |
works-with | 3dmodel |
x11 | application |
|
License: DFSG free
|
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)
|
|
gdpc
visualiser of molecular dynamic simulations
|
Versions of package gdpc |
Release | Version | Architectures |
jessie | 2.2.5-3 | amd64,armel,armhf,i386 |
trixie | 2.2.5-16 | amd64,arm64,mips64el,ppc64el,riscv64 |
sid | 2.2.5-16 | amd64,arm64,mips64el,ppc64el,riscv64 |
stretch | 2.2.5-6 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 2.2.5-9 | amd64,arm64,armhf,i386 |
bullseye | 2.2.5-14 | amd64,arm64,mips64el,ppc64el |
bookworm | 2.2.5-15 | amd64,arm64,mips64el,ppc64el |
Debtags of package gdpc: |
field | biology, biology:structural, chemistry, physics |
interface | x11 |
role | program |
scope | application |
uitoolkit | gtk |
use | viewing |
works-with | 3dmodel, image, video |
works-with-format | jpg, png |
x11 | application |
|
License: DFSG free
|
gpdc is a graphical program for visualising output data from
molecular dynamics simulations. It reads input in the standard xyz
format, as well as other custom formats, and can output pictures of
each frame in JPG or PNG format.
|
|
gelemental
|
Versions of package gelemental |
Release | Version | Architectures |
trixie | 2.0.2-1.1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
stretch | 1.2.0-10 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 1.2.0-12 | amd64,arm64,armhf,i386 |
bullseye | 2.0.0-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 2.0.2-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 2.0.2-1.1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
jessie | 1.2.0-9 | amd64,armel,armhf,i386 |
Debtags of package gelemental: |
field | chemistry |
interface | x11 |
role | program |
uitoolkit | gtk |
use | viewing |
x11 | application |
|
License: DFSG free
|
gElemental is a GTK+ periodic table viewer that provides detailed information
about chemical elements.
It features a table view which allows the elements to be coloured thematically
by several properties, a sortable list view and an element properties
dialog, displaying a variety of information, including historical,
thermodynamic, electrochemical, and crystallographic properties.
This package contains the main application.
|
|
ghemical
GNOME molecular modelling environment
|
Versions of package ghemical |
Release | Version | Architectures |
buster | 3.0.0-4 | amd64,arm64,armhf,i386 |
bullseye | 3.0.0-5 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 3.0.0-5 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
stretch | 3.0.0-2 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
sid | 3.0.0-5 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,s390x |
Debtags of package ghemical: |
field | chemistry |
interface | 3d, x11 |
role | program |
suite | gnome |
uitoolkit | gtk |
use | editing, learning, viewing |
works-with | 3dmodel |
x11 | application |
|
License: DFSG free
|
Ghemical is a computational chemistry software package written in C++.
It has a graphical user interface and it supports both quantum-
mechanics (semi-empirical) models and molecular mechanics models.
Geometry optimization, molecular dynamics and a large set of
visualization tools using OpenGL are currently available.
Ghemical relies on external code to provide the quantum-mechanical
calculations. Semi-empirical methods MNDO, MINDO/3, AM1 and PM3 come
from the MOPAC7 package (Public Domain), and are included in the
package. The MPQC package is used to provide ab initio methods: the
methods based on Hartree-Fock theory are currently supported with
basis sets ranging from STO-3G to 6-31G**.
|
|
gperiodic
periodic table application
|
Versions of package gperiodic |
Release | Version | Architectures |
stretch | 2.0.10-7 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 3.0.3-1 | amd64,arm64,armhf,i386 |
bullseye | 3.0.3-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
jessie | 2.0.10-7 | amd64,armel,armhf,i386 |
bookworm | 3.0.3-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 3.0.3-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
sid | 3.0.3-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
Debtags of package gperiodic: |
field | chemistry |
interface | x11 |
role | program |
scope | utility |
uitoolkit | gtk |
use | learning, viewing |
x11 | application |
|
License: DFSG free
|
GPeriodic is a small X/GTK+-based program which allows you to
browse through a periodic table of chemical elements, and view
somewhat detailed information on each of the elements.
118 elements are currently listed.
|
|
gromacs
Molecular dynamics simulator, with building and analysis tools
|
Versions of package gromacs |
Release | Version | Architectures |
stretch | 2016.1-2 | amd64,arm64,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 2019.1-1 | amd64,arm64,armhf,i386 |
bullseye | 2020.6-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 2024.4-1 | amd64,arm64,mips64el,ppc64el,riscv64,s390x |
jessie | 5.0.2-1 | amd64,armel,armhf,i386 |
trixie | 2024.3-2 | amd64,arm64,mips64el,ppc64el,riscv64,s390x |
bookworm | 2022.5-2 | amd64,arm64,mips64el,ppc64el,s390x |
Debtags of package gromacs: |
field | biology, biology:structural, chemistry |
interface | commandline, x11 |
role | program |
uitoolkit | xlib |
x11 | application |
|
License: DFSG free
|
GROMACS is a versatile package to perform molecular dynamics, i.e. simulate
the Newtonian equations of motion for systems with hundreds to millions of
particles.
It is primarily designed for biochemical molecules like proteins and lipids
that have a lot of complicated bonded interactions, but since GROMACS is
extremely fast at calculating the nonbonded interactions (that usually
dominate simulations) many groups are also using it for research on non-
biological systems, e.g. polymers.
This package contains variants both for execution on a single machine, and
using the MPI interface across multiple machines.
|
|
gromacs-mpich
Molecular dynamics sim, binaries for MPICH parallelization
|
Versions of package gromacs-mpich |
Release | Version | Architectures |
buster | 2019.1-1 | amd64,arm64,armhf,i386 |
jessie | 5.0.2-1 | amd64,armel,armhf,i386 |
stretch | 2016.1-2 | amd64,arm64,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bullseye | 2020.6-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
Debtags of package gromacs-mpich: |
devel | lang:c, library |
field | biology, chemistry |
interface | commandline |
role | devel-lib, program |
scope | utility |
works-with | software:package |
|
License: DFSG free
|
GROMACS is a versatile package to perform molecular dynamics, i.e. simulate
the Newtonian equations of motion for systems with hundreds to millions of
particles.
It is primarily designed for biochemical molecules like proteins and lipids
that have a lot of complicated bonded interactions, but since GROMACS is
extremely fast at calculating the nonbonded interactions (that usually
dominate simulations) many groups are also using it for research on non-
biological systems, e.g. polymers.
This package contains only the core simulation engine with parallel
support using the MPICH (v3) interface. It is suitable for nodes of a
processing cluster, or for multiprocessor machines.
|
|
gromacs-openmpi
Molecular dynamics sim, binaries for OpenMPI parallelization
|
Versions of package gromacs-openmpi |
Release | Version | Architectures |
bullseye | 2020.6-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 2019.1-1 | amd64,arm64,armhf,i386 |
jessie | 5.0.2-1 | amd64,armel,armhf,i386 |
stretch | 2016.1-2 | amd64,arm64,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
Debtags of package gromacs-openmpi: |
devel | lang:c, library |
field | biology, chemistry |
interface | commandline |
role | devel-lib, program |
scope | utility |
works-with | software:package |
|
License: DFSG free
|
GROMACS is a versatile package to perform molecular dynamics, i.e. simulate
the Newtonian equations of motion for systems with hundreds to millions of
particles.
It is primarily designed for biochemical molecules like proteins and lipids
that have a lot of complicated bonded interactions, but since GROMACS is
extremely fast at calculating the nonbonded interactions (that usually
dominate simulations) many groups are also using it for research on non-
biological systems, e.g. polymers.
This package contains only the core simulation engine with parallel
support using the OpenMPI interface. It is suitable for nodes of a
processing cluster, or for multiprocessor machines.
|
|
jmol
|
Versions of package jmol |
Release | Version | Architectures |
stretch | 14.6.4+2016.11.05+dfsg1-3 | all |
jessie | 12.2.32+dfsg2-1 | all |
buster | 14.6.4+2016.11.05+dfsg1-4 | all |
bullseye | 14.6.4+2016.11.05+dfsg1-4 | all |
bookworm | 14.32.83+dfsg-2 | all |
trixie | 16.2.33+dfsg-1 | all |
sid | 16.2.33+dfsg-1 | all |
upstream | 16.2.37 |
Debtags of package jmol: |
field | chemistry |
role | program |
scope | utility |
use | viewing |
|
License: DFSG free
|
Jmol is a Java molecular viewer for three-dimensional chemical structures.
Features include reading a variety of file types and output from quantum
chemistry programs, and animation of multi-frame files and computed normal
modes from quantum programs. It includes with features for chemicals,
crystals, materials and biomolecules. Jmol might be useful for students,
educators, and researchers in chemistry and biochemistry.
File formats read by Jmol include PDB, XYZ, CIF, CML, MDL Molfile, Gaussian,
GAMESS, MOPAC, ABINIT, ACES-II, Dalton and VASP.
|
|
kalzium
periodic table and chemistry tools
|
Versions of package kalzium |
Release | Version | Architectures |
bullseye | 20.12.0-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
experimental | 24.08.2-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
trixie | 23.08.5-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
jessie | 4.14.2-1 | amd64,armel,armhf,i386 |
stretch | 16.08.3-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bookworm | 22.12.3-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 17.08.3-1 | amd64,arm64,armhf,i386 |
sid | 23.08.5-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
upstream | 24.08.3 |
Debtags of package kalzium: |
field | chemistry |
interface | 3d, x11 |
role | program |
suite | kde |
uitoolkit | qt |
use | browsing, learning, viewing |
works-with | 3dmodel |
x11 | application |
|
License: DFSG free
|
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.
|
|
katomic
|
Versions of package katomic |
Release | Version | Architectures |
sid | 22.12.3-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 22.12.3-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
jessie | 4.12.4-1 | amd64,armel,armhf,i386 |
experimental | 24.08.2-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bullseye | 20.12.1-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
stretch | 16.08.1-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
trixie | 22.12.3-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
buster | 18.04.1-1 | amd64,arm64,armhf,i386 |
upstream | 24.08.3 |
Debtags of package katomic: |
game | puzzle |
interface | x11 |
role | program |
suite | kde |
uitoolkit | qt |
use | gameplaying |
x11 | application |
|
License: DFSG free
|
KAtomic is a puzzle game in which the player slides atoms around the board to
assemble a molecule.
This package is part of the KDE games module.
|
|
libcdk-java
Chemistry Development Kit (CDK) Java libraries
|
Versions of package libcdk-java |
Release | Version | Architectures |
buster | 1.2.10-7 | all |
bullseye | 2.3.134.g1bb9a64587-2 | all |
bookworm | 2.8-2 | all |
trixie | 2.9-1 | all |
sid | 2.9-1 | all |
jessie | 1.2.10-6 | all |
stretch | 1.2.10-6 | all |
Debtags of package libcdk-java: |
devel | lang:java, library |
field | chemistry |
role | devel-lib |
|
License: DFSG free
|
The CDK is a library of Java classes used in computational and
information chemistry and in bioinformatics. It includes renderers,
file IO, SMILES generation/parsing, maximal common substructure
algorithms, fingerprinting and much, much more.
|
|
mmass
Mass spectrometry tool for proteomics
|
Versions of package mmass |
Release | Version | Architectures |
buster | 5.5.0-5 | all |
jessie | 5.5.0-4 | all |
stretch | 5.5.0-5 | all |
Debtags of package mmass: |
field | biology, chemistry |
interface | x11 |
role | program |
science | plotting, visualisation |
scope | application |
uitoolkit | gtk, wxwidgets |
use | analysing |
works-with | biological-sequence, db |
works-with-format | xml |
x11 | application |
|
License: DFSG free
|
mMass is a free mass spectrum viewer/analyzer in which the
following proteomics-related tasks can be performed:
- Open raw text, mzXML and mzData mass spectra;
- Define peak lists;
- Powerful mass spectrum viewer (zoom, cursor...);
- Data recalibration;
- Protein-only simulations;
- Online Mascot searches.
The software can be easily extended by additional Python modules.
This package contains the platform-independent parts of the software.
|
|
mmass-modules
Mass spectrometry tool for proteomics - extension modules
|
Versions of package mmass-modules |
Release | Version | Architectures |
jessie | 5.5.0-4 | amd64,armel,armhf,i386 |
buster | 5.5.0-5 | amd64,arm64,armhf,i386 |
stretch | 5.5.0-5 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
|
License: DFSG free
|
mMass is a free mass spectrum viewer/analyzer in which the
following proteomics-related tasks can be performed:
- Open raw text, mzXML and mzData mass spectra;
- Define peak lists;
- Powerful mass spectrum viewer (zoom, cursor...);
- Data recalibration;
- Protein-only simulations;
- Online Mascot searches.
The software can be easily extended by additional Python modules.
This package contains the platform-dependent parts of the software.
|
|
mopac7-bin
Semi-empirical Quantum Chemistry Library (binaries)
|
Versions of package mopac7-bin |
Release | Version | Architectures |
jessie | 1.15-6 | amd64,armel,armhf,i386 |
sid | 1.15-7 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
trixie | 1.15-7 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 1.15-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 1.15-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 1.15-6 | amd64,arm64,armhf,i386 |
stretch | 1.15-6 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
Debtags of package mopac7-bin: |
field | chemistry |
role | program |
|
License: DFSG free
|
MOPAC provides routines to solve the electronic structure of molecules
on a semi-empirical level. Available methods include MNDO, MINDO/3, AM1
and PM3.
This package contains the MOPAC7 binaries.
|
|
mpqc
Massively Parallel Quantum Chemistry Program
|
Versions of package mpqc |
Release | Version | Architectures |
stretch | 2.3.1-18+deb9u1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 2.3.1-16 | amd64,armel,armhf,i386 |
sid | 2.3.1-22 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
buster | 2.3.1-19 | amd64,arm64,armhf,i386 |
bullseye | 2.3.1-21 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 2.3.1-22 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
Debtags of package mpqc: |
field | chemistry, physics |
interface | commandline, x11 |
role | program |
scope | utility |
uitoolkit | gtk |
x11 | application |
|
License: DFSG free
|
MPQC is an ab-inito quantum chemistry program. It is especially designed
to compute molecules in a highly parallelized fashion.
It can compute energies and gradients for the following methods:
- Closed shell and general restricted open shell Hartree-Fock (HF)
- Density Functional Theory (DFT)
- Closed shell second-order Moeller-Plesset perturbation theory (MP2)
Additionally, it can compute energies for the following methods:
- Open shell MP2 and closed shell explicitly correlated MP2 theory (MP2-R12)
- Second order open shell pertubation theory (OPT2[2])
- Z-averaged pertubation theory (ZAPT2)
It also includes an internal coordinate geometry optimizer.
MPQC is built upon the Scientific Computing Toolkit (SC).
Please cite:
The Massively Parallel Quantum Chemistry Program (MPQC), Version 2.3.1, Curtis L. Janssen, Ida B. Nielsen, Matt L. Leininger, Edward F. Valeev, Joseph P. Kenny, Edward T. Seidl, Sandia National Laboratories, Livermore, CA.
(2008)
|
|
mpqc-support
Massively Parallel Quantum Chemistry Program (support tools)
|
Versions of package mpqc-support |
Release | Version | Architectures |
sid | 2.3.1-22 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
buster | 2.3.1-19 | amd64,arm64,armhf,i386 |
stretch | 2.3.1-18+deb9u1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 2.3.1-16 | amd64,armel,armhf,i386 |
bookworm | 2.3.1-22 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 2.3.1-21 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
Debtags of package mpqc-support: |
field | chemistry, physics |
interface | commandline, x11 |
role | program |
scope | utility |
suite | emacs |
uitoolkit | tk |
x11 | application |
|
License: DFSG free
|
MPQC is an ab-inito quantum chemistry program. It is especially designed
to compute molecules in a highly parallelized fashion.
This package includes Perl modules to parse the output, Emacs-modes to
facilitate editing mpqc files and molrender, a program to output the
molecules in OOGL-format.
Please cite:
The Massively Parallel Quantum Chemistry Program (MPQC), Version 2.3.1, Curtis L. Janssen, Ida B. Nielsen, Matt L. Leininger, Edward F. Valeev, Joseph P. Kenny, Edward T. Seidl, Sandia National Laboratories, Livermore, CA.
(2008)
|
|
msxpertsuite
mass spectrometry software suite - metapackage
|
Versions of package msxpertsuite |
Release | Version | Architectures |
bullseye | 5.8.9-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
|
License: DFSG free
|
msXpertSuite provides programs to model linear (bio-) polymer
chemistries, simulate mass spectral data, analyse and data-mine mass.
It is the successor of GNU polyXmass, first, and then of massXpert.
The massXpert and mineXpert programs allow the following:
massXpert:
- making brand new polymer chemistry definitions;
- using the definitions to perform easy calculations in a desktop
calculator-like manner;
- performing sophisticated polymer sequence editing and simulations;
-
perform m/z list comparisons;
Chemical simulations encompass cleavage (either chemical or
enzymatic), gas-phase fragmentations, chemical modification of any
monomer in the polymer sequence, cross-linking of monomers in the
sequence, arbitrary mass searches, calculation of the isotopic
pattern...
mineXpert:
- Open mass spectrometry data files (mzML, mzXML, asc, xy, ...);
- Calculate and display the TIC chromatogram;
- For mobility data, calculate and display a mz=f(dt) color map;
- Integrate the data from the TIC chromatogram or color map
- to mass spectrum;
- to drift spectrum;
- back to TIC chromatogram (XIC chromatogram);
- reverse operations;
- to single TIC intensity value
(for mass spectral intensity comparisons);
- Model centroids peaks into mass spectra using either the
Gaussian model or the Lorentzian model;
- Export the data to text files;
- Slice a big initial file into smaller chunks for easier mining;
- Define how mining activity is recorded on disk for later use;
- Convert mzML files into a private (albeit open) mass spectrometry
format that allows better performance (based on SQLite3).
This package depends on both massXpert and mineXpert packages and thus will
install both of them. To install only one of the packages, install the
corresponding msxpertsuite-massxpert or msxpertsuite-minexpert package.
|
|
openbabel
Chemical toolbox utilities (cli)
|
Versions of package openbabel |
Release | Version | Architectures |
bookworm | 3.1.1+dfsg-9 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 2.4.1+dfsg-3 | amd64,arm64,armhf,i386 |
stretch | 2.3.2+dfsg-3 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bullseye | 3.1.1+dfsg-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
jessie | 2.3.2+dfsg-2 | amd64,armel,armhf,i386 |
trixie | 3.1.1+dfsg-11 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
sid | 3.1.1+dfsg-11 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
Debtags of package openbabel: |
field | chemistry |
interface | commandline |
role | program |
scope | utility |
use | converting |
|
License: DFSG free
|
Open Babel is a chemical toolbox designed to speak the many languages of
chemical data. It allows one to search, convert, analyze, or store data from
molecular modeling, chemistry, solid-state materials, biochemistry, or related
areas. Features include:
- Hydrogen addition and deletion
- Support for Molecular Mechanics
- Support for SMARTS molecular matching syntax
- Automatic feature perception (rings, bonds, hybridization, aromaticity)
- Flexible atom typer and perception of multiple bonds from atomic coordinates
- Gasteiger-Marsili partial charge calculation
File formats Open Babel supports include PDB, XYZ, CIF, CML, SMILES, MDL
Molfile, ChemDraw, Gaussian, GAMESS, MOPAC and MPQC.
This package includes the following utilities:
- obabel: Convert between various chemical file formats
- obenergy: Calculate the energy for a molecule
- obminimize: Optimize the geometry, minimize the energy for a molecule
- obgrep: Molecular search program using SMARTS pattern
- obgen: Generate 3D coordinates for a molecule
- obprop: Print standard molecular properties
- obfit: Superimpose two molecules based on a pattern
- obrotamer: Generate conformer/rotamer coordinates
- obconformer: Generate low-energy conformers
- obchiral: Print molecular chirality information
- obrotate: Rotate dihedral angle of molecules in batch mode
- obprobe: Create electrostatic probe grid
|
|
openfoam
Open source toolbox for Computational Fluid Dynamics (CFD) - binaries
|
Versions of package openfoam |
Release | Version | Architectures |
bookworm | 1912.200626-1 | amd64,arm64,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 1812+dfsg1-2 | amd64,arm64,armhf,i386 |
stretch | 4.1+dfsg1-1 | amd64,arm64,armhf,i386,ppc64el,s390x |
trixie | 1912.200626-3 | amd64,arm64,mips64el,ppc64el,riscv64,s390x |
sid | 1912.200626-3 | amd64,arm64,mips64el,ppc64el,riscv64,s390x |
bullseye | 1912.200626-1 | amd64,arm64,armhf,i386,mips64el,mipsel,ppc64el,s390x |
upstream | 2406 |
|
License: DFSG free
|
OpenFOAM is the free, open source CFD software released and developed
primarily by OpenCFD Ltd since 2004. It has a large user base across most
areas of engineering and science, from both commercial and academic
organisations. OpenFOAM has an extensive range of features to solve anything
from complex fluid flows involving chemical reactions, turbulence and heat
transfer, to acoustics, solid mechanics and electromagnetics.
Package contains binaries.
|
|
pdb2pqr
Preparation of protein structures for electrostatics calculations
|
Versions of package pdb2pqr |
Release | Version | Architectures |
trixie | 3.6.1+dfsg-1 | all |
bullseye | 2.1.1+dfsg-7+deb11u1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 2.1.1+dfsg-5 | amd64,arm64,armhf,i386 |
stretch | 2.1.1+dfsg-2 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 1.9.0+dfsg-1 | amd64,armel,armhf,i386 |
bookworm | 3.5.2+dfsg-3 | all |
sid | 3.6.1+dfsg-1 | all |
upstream | 3.6.2 |
|
License: DFSG free
|
PDB2PQR is a Python software package that automates many of the common
tasks of preparing structures for continuum electrostatics calculations.
It thus provides a platform-independent utility for converting protein files
in PDB format to PQR format. These tasks include:
- Adding a limited number of missing heavy atoms to biomolecular structures
- Determining side-chain pKas
- Placing missing hydrogens
- Optimizing the protein for favorable hydrogen bonding
- Assigning charge and radius parameters from a variety of force fields
|
|
psi3
Quantum Chemical Program Suite
|
Versions of package psi3 |
Release | Version | Architectures |
bullseye | 3.4.0-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 3.4.0-6 | amd64,arm64,armhf,i386 |
jessie | 3.4.0-5 | amd64,armel,armhf,i386 |
stretch | 3.4.0-6 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bookworm | 3.4.0-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 3.4.0-6 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
Debtags of package psi3: |
field | chemistry, physics |
interface | commandline |
role | program |
science | calculation |
scope | suite |
use | calculating |
|
License: DFSG free
|
PSI3 is an ab-initio quantum chemistry program. It is especially designed to
accurately compute properties of small to medium molecules using highly
correlated techniques.
It can compute energies and gradients for the following methods:
- Closed shell and general restricted open shell Hartree-Fock (RHF/ROHF)
(including analytical hessians for RHF)
- Closed shell Moeller-Plesset pertubation theory (MP2)
- Complete active space SCF (CASSCF)
- Coupled-cluster singles doubles (CCSD)
- Coupled-cluster singles doubles with pertubative triples (CCSD(T))
(only for unrestricted (UHF) reference wavefunctions)
Additionally, it can compute energies for the following methods:
- Unrestricted open shell Hartree-Fock (UHF)
- Closed/open shell Moeller-Plesset pertubation theory (MP2)
- Closed shell explicitly correlated MP2 theory (MP2-R12) and spin-component
scaled MP2 theory (SCS-MP2)
- Multireference configuration-interaction (MRCI)
- Coupled-cluster singles doubles with pertubative triples (CCSD(T))
- Second/third-order approximate coupled-cluster singles doubles (CC2/CC3)
- Multireference coupled-cluster singles doubles (MRCCSD)
- Closed shell and general restricted open shell equation-of-motion coupled-
cluster singles doubles (EOM-CCSD)
Further features include:
- Flexible, modular and customizable input format
- Excited state calculations with the CC2/CC3, EOM-CCSD, CASSCF, MRCI and
MRCCSD methods
- Internal coordinate geometry optimizer
- Harmonic frequencies calculations
- One-electron properties like dipole/quadrupole moments, natural orbitals,
electrostatic potential, hyperfine coupling constants or spin density
- Utilization of molecular point-group symmetry to increase efficiency
|
|
pyfai
Fast Azimuthal Integration scripts
|
Versions of package pyfai |
Release | Version | Architectures |
stretch | 0.13.0+dfsg-1 | all |
jessie | 0.10.2-1 | amd64,armel,armhf,i386 |
sid | 2024.05-3 | all |
trixie | 2024.05-3 | all |
bookworm-backports | 2023.9.0-1~bpo12+1 | all |
bookworm | 0.21.3+dfsg1-4 | all |
bullseye | 0.20.0+dfsg1-3 | all |
buster-backports | 0.19.0+dfsg1-3~bpo10+1 | all |
buster | 0.17.0+dfsg1-3 | all |
stretch-backports | 0.15.0+dfsg1-1~bpo9+1 | all |
upstream | 2024.09 |
|
License: DFSG free
|
PyFAI is a Python library for azimuthal integration; it allows the conversion
of diffraction images taken with 2D detectors like CCD cameras into X-Ray
powder patterns that can be used by other software like Rietveld refinement
tools (i.e. FullProf), phase analysis or texture analysis.
As PyFAI is a library, its main goal is to be integrated in other tools like
PyMca, LiMa or EDNA. To perform online data analysis, the precise description
of the experimental setup has to be known. This is the reason why PyFAI
includes geometry optimization code working on "powder rings" of reference
samples. Alternatively, PyFAI can also import geometries fitted with other
tools like Fit2D.
PyFAI has been designed to work with any kind of detector with any geometry
(transmission, reflection, off-axis, ...). It uses the Python library FabIO
to read most images taken by diffractometer.
|
|
pymol
Molecular Graphics System
|
Versions of package pymol |
Release | Version | Architectures |
buster | 2.2.0+dfsg-4 | all |
bullseye | 2.4.0+dfsg-2 | all |
bookworm | 2.5.0+dfsg-1 | all |
jessie | 1.7.2.1-1 | amd64,armel,armhf,i386 |
stretch | 1.8.4.0+dfsg-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
sid | 3.0.0+dfsg-1 | all |
trixie | 3.0.0+dfsg-1 | all |
Debtags of package pymol: |
field | biology:structural, chemistry |
interface | 3d, x11 |
role | program |
scope | utility |
uitoolkit | tk |
use | learning, viewing |
works-with | image |
x11 | application |
|
License: DFSG free
|
PyMOL is a molecular graphics system targeted at medium to large
biomolecules like proteins. It can generate high-quality publication-ready
molecular graphics images and animations.
Features include:
- Visualization of molecules, molecular trajectories and surfaces
of crystallography data or orbitals
- Molecular builder and sculptor
- Internal raytracer and movie generator
- Fully extensible and scriptable via a Python interface
File formats PyMOL can read include PDB, XYZ, CIF, MDL Molfile, ChemDraw,
CCP4 maps, XPLOR maps and Gaussian cube maps.
|
|
python3-mpiplus
Python GPU framework for alchemical free energy calculations (Python 3)
|
Versions of package python3-mpiplus |
Release | Version | Architectures |
bookworm | 0.0.1-2 | all |
trixie | 0.0.2+ds-1 | all |
sid | 0.0.2+ds-1 | all |
|
License: DFSG free
|
GPU-accelerated Python framework for exploring algorithms for alchemical free
energy calculations.
|
|
python3-openbabel
Chemical toolbox library (Python bindings)
|
Versions of package python3-openbabel |
Release | Version | Architectures |
sid | 3.1.1+dfsg-11 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bullseye | 3.1.1+dfsg-6 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 3.1.1+dfsg-11 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 3.1.1+dfsg-9 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
|
License: DFSG free
|
Open Babel is a chemical toolbox designed to speak the many languages of
chemical data. It allows one to search, convert, analyze, or store data from
molecular modeling, chemistry, solid-state materials, biochemistry, or related
areas. Features include:
- Hydrogen addition and deletion
- Support for Molecular Mechanics
- Support for SMARTS molecular matching syntax
- Automatic feature perception (rings, bonds, hybridization, aromaticity)
- Flexible atom typer and perception of multiple bonds from atomic coordinates
- Gasteiger-Marsili partial charge calculation
File formats Open Babel supports include PDB, XYZ, CIF, CML, SMILES, MDL
Molfile, ChemDraw, Gaussian, GAMESS, MOPAC and MPQC.
This package contains the Python binding.
|
|
python3-pymzml
mzML mass spectrometric data parsing (Python 3.x)
|
Versions of package python3-pymzml |
Release | Version | Architectures |
trixie | 2.5.10+repack1-1 | all |
bullseye | 2.4.7-3 | all |
bookworm | 2.5.2+repack1-1 | all |
sid | 2.5.10+repack1-1 | all |
stretch | 0.7.6-dfsg-4 | all |
|
License: DFSG free
|
python-pymzml (pymzML) is an extension to Python that offers:
- easy access to mass spectrometry (MS) data that allows
the rapid development of tools;
- a very fast parser for mzML data, the standard in
mass spectrometry data format;
- a set of functions to compare or handle spectra.
This package contains python-pymzml for Python 3.
|
|
qutemol
interactive visualization of macromolecules
|
Versions of package qutemol |
Release | Version | Architectures |
sid | 0.4.1~cvs20081111-15 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bullseye | 0.4.1~cvs20081111-13 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 0.4.1~cvs20081111-12 | amd64,arm64,armhf,i386 |
trixie | 0.4.1~cvs20081111-15 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
stretch | 0.4.1~cvs20081111-6 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bookworm | 0.4.1~cvs20081111-15 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
jessie | 0.4.1~cvs20081111-3.2 | amd64,armel,armhf,i386 |
Debtags of package qutemol: |
interface | x11 |
role | program |
uitoolkit | glut, wxwidgets |
x11 | application |
|
License: DFSG free
|
QuteMol is an interactive, high quality molecular visualization
system. It exploits the current GPU capabilities through OpenGL shaders
to offer an array of innovative visual effects. QuteMol visualization
techniques are aimed at improving clarity and an easier understanding
of the 3D shape and structure of large molecules or complex proteins.
Qutemol uses advanced OpenGL techniques and might not work correctly
with all video cards and drivers.
Features QuteMol offers include:
- Real time ambient occlusion
- Depth aware silhouette enhancement
- Ball-and-stick, space-filling and liquorice visualization modes
- High resolution antialiased snapshots for creating publication
quality renderings
- Automatic generation of animated gifs of rotating molecules for
web page animations
- Interactive rendering of macromolecules (>100k atoms)
QuteMol reads PDB files as input.
|
|
rasmol
visualization of biological macromolecules
|
Versions of package rasmol |
Release | Version | Architectures |
stretch | 2.7.5.2-2 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,s390x |
buster | 2.7.6.0-1 | amd64,arm64,armhf,i386 |
bullseye | 2.7.6.0-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 2.7.6.0-3 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 2.7.6.0-3 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
sid | 2.7.6.0-3 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
jessie | 2.7.5.2-2 | amd64,armel,armhf,i386 |
Debtags of package rasmol: |
field | chemistry |
interface | x11 |
role | program |
scope | utility |
uitoolkit | gtk |
use | learning, viewing |
x11 | application |
|
License: DFSG free
|
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
|
|
tandem-mass
mass spectrometry software for protein identification
|
Versions of package tandem-mass |
Release | Version | Architectures |
jessie | 2013.09.01-2 | amd64,armel,armhf,i386 |
stretch | 20151215-4 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 201702011-1 | amd64,arm64,armhf,i386 |
bullseye | 201702011-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 201702011-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 201702011-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
sid | 201702011-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
|
License: DFSG free
|
X! Tandem can match tandem mass spectra with peptide sequences, in a
process that is commonly used to perform protein identification.
This software has a very simple, unsophisticated application
programming interface (API): it simply takes an XML file of
instructions on its command line, and outputs the results into an XML
file, which has been specified in the input XML file. The output file
format is described at
http://www.thegpm.org/docs/X_series_output_form.pdf.
Unlike some earlier generation search engines, all of the X! Series
search engines calculate statistical confidence (expectation values)
for all of the individual spectrum-to-sequence assignments. They also
reassemble all of the peptide assignments in a data set onto the
known protein sequences and assign the statistical confidence that
this assembly and alignment is non-random. The formula for which can
be found here. Therefore, separate assembly and statistical analysis
software, e.g. PeptideProphet and ProteinProphet, do not need to be
used.
|
|
v-sim
Visualize atomic structures
|
Versions of package v-sim |
Release | Version | Architectures |
stretch | 3.7.2-2 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
sid | 3.7.2-9 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bullseye | 3.7.2-8 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 3.7.2-9 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
Debtags of package v-sim: |
field | chemistry, physics |
interface | x11 |
role | program |
science | visualisation |
scope | application |
uitoolkit | gtk |
use | viewing |
x11 | application |
|
License: DFSG free
|
V_Sim visualizes atomic structures such as crystals, grain boundaries,
molecules and so on (either in binary format, or in plain text format).
The rendering is done in pseudo-3D with spheres (atoms) or arrows (spins).
The user can interact through many functions to choose the view, set the
bindings, draw cutting planes, compute surfaces from scalar fields,
duplicate nodes, measure geometry... Moreover V_Sim allows one to export the
view as images in PNG, JPG, PDF (bitmap), SVG (scheme) and other formats.
Some tools are also available to colorize atoms from data values or to
animate on screen many position files.
|
|
viewmol
graphical front end for computational chemistry programs
|
Versions of package viewmol |
Release | Version | Architectures |
buster | 2.4.1-25 | amd64,arm64,armhf,i386 |
jessie | 2.4.1-22 | amd64,armel,armhf,i386 |
stretch | 2.4.1-24 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
Debtags of package viewmol: |
field | chemistry |
interface | 3d, x11 |
role | program |
uitoolkit | motif |
use | learning, viewing |
x11 | application |
|
License: DFSG free
|
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.
|
|
xbs
3-d models and movies of molecules
|
Versions of package xbs |
Release | Version | Architectures |
stretch | 0-10 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 0-8 | amd64,armel,armhf,i386 |
sid | 0-12 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
trixie | 0-12 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 0-11 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 0-10 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 0-10 | amd64,arm64,armhf,i386 |
Debtags of package xbs: |
field | chemistry |
interface | 3d |
role | program |
scope | application |
uitoolkit | xlib |
use | printing, viewing |
works-with | text |
works-with-format | postscript |
x11 | application |
|
License: DFSG free
|
xbs ball-and-sticks plotting program can create still
and moving three dimensional models of molecules. X11 and
PostScript output are available. Models can be rotated,
scaled, etc. Various labeling, shading, lighting,
coloring options are available.
|
|
xdrawchem
Chemical structures and reactions editor
|
Versions of package xdrawchem |
Release | Version | Architectures |
bullseye | 1.11.0-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 1.10.2.1-2 | amd64,arm64,armhf,i386 |
stretch | 2.0-6 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 2.0-3 | amd64,armel,armhf,i386 |
sid | 1.11.1-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
trixie | 1.11.1-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 1.11.0-4 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
Debtags of package xdrawchem: |
field | chemistry |
interface | x11 |
role | program |
uitoolkit | qt |
use | editing, learning, viewing |
x11 | application |
|
License: DFSG free
|
Xdrawchem is a 2D editor for chemical structures and reactions. It
mirrors the abilities of the commercial ChemDraw suite and has file
compatibility with it as well as other chemical formats through
OpenBabel.
This packaged version comes from a fork available at
https://gitlab.com/yamanq/xdrawchem, as the previous version was no
longer actively maintained. More information about it in the copyright
file.
|
|
xmakemol
program for visualizing atomic and molecular systems
|
Versions of package xmakemol |
Release | Version | Architectures |
bookworm | 5.16-10 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 5.16-10 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
stretch | 5.16-9 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 5.16-9 | amd64,arm64,armhf,i386 |
bullseye | 5.16-10 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
jessie | 5.16-7 | amd64,armel,armhf,i386 |
Debtags of package xmakemol: |
field | chemistry |
hardware | input, input:mouse |
interface | x11 |
role | program |
scope | application |
uitoolkit | motif |
use | editing, viewing |
x11 | application |
|
License: DFSG free
|
XMakemol is a mouse-based program, written using the LessTif widget set, for
viewing and manipulating atomic and other chemical systems. It reads XYZ
input and renders atoms, bonds and hydrogen bonds.
Features include:
- Animating multiple frame files
- Interactive measurement of bond lengths, bond angles and torsion angles
- Control over atom/bond sizes
- Exporting to Xpm, Encapsulated PostScript and XYZ formats
- Toggling the visibility of groups of atoms
- Editing the positions of subsets of atoms
|
|
xmakemol-gl
program for visualizing atomic and molecular systems (OpenGL)
|
Versions of package xmakemol-gl |
Release | Version | Architectures |
bookworm | 5.16-10 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
stretch | 5.16-9 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 5.16-7 | amd64,armel,armhf,i386 |
sid | 5.16-10 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
buster | 5.16-9 | amd64,arm64,armhf,i386 |
bullseye | 5.16-10 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
Debtags of package xmakemol-gl: |
uitoolkit | motif |
|
License: DFSG free
|
XMakemol is a mouse-based program, written using the LessTif widget set, for
viewing and manipulating atomic and other chemical systems. It reads XYZ
input and renders atoms, bonds and hydrogen bonds.
Features include:
- Animating multiple frame files
- Interactive measurement of bond lengths, bond angles and torsion angles
- Control over atom/bond sizes
- Exporting to Xpm, Encapsulated PostScript and XYZ formats
- Toggling the visibility of groups of atoms
- Editing the positions of subsets of atoms
This is the OpenGL-enabled XMakemol package. The images are rendered using
true 3D graphics primitives, and can be exported using the Xpm format;
red/blue stereo images can also be produced. The OpenGL package provides more
display options, along with better support for displaying vectors. Ellipses
can also be rendered.
|
|
Official Debian packages with lower relevance
gdpc-examples
example files for the gdpc program
|
Versions of package gdpc-examples |
Release | Version | Architectures |
jessie | 2.2.5-3 | all |
buster | 2.2.5-9 | all |
bullseye | 2.2.5-14 | all |
sid | 2.2.5-16 | all |
trixie | 2.2.5-16 | all |
bookworm | 2.2.5-15 | all |
stretch | 2.2.5-6 | all |
Debtags of package gdpc-examples: |
field | biology, biology:structural, chemistry, physics |
role | documentation |
|
License: DFSG free
|
gpdc is a graphical program for visualising output data from
molecular dynamics simulations. It reads input in the standard xyz
format, as well as other custom formats, and can output pictures of
each frame in JPG or PNG format.
This package contains examples to be used by the gdpc program.
|
|
libcoordgen-dev
2D coordinate generation for chemical compounds - header files
|
Versions of package libcoordgen-dev |
Release | Version | Architectures |
sid | 3.0.2-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bullseye | 1.4.2-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 3.0.1-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 3.0.2-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
|
License: DFSG free
|
This package provides the Open Source release of Schroedinger's routines
for the 2D coordinate representation of chemical compounds.
This package provides header files for developing against the API of that
library.
|
|
libmaeparser-dev
Development files to parse Schrödinger Maestro files
|
Versions of package libmaeparser-dev |
Release | Version | Architectures |
sid | 1.3.1-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bullseye | 1.2.4-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 1.3.0-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 1.3.1-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
|
License: DFSG free
|
This package provides header files to develop one's own software
that uses a library wth an Open Source parser for Maestro (.mae)
files.
|
|
libschroedinger-coordgenlibs-dev
2D coordinate generation for chemical compounds - header files
|
Versions of package libschroedinger-coordgenlibs-dev |
Release | Version | Architectures |
buster | 1.1-3 | amd64,arm64,armhf,i386 |
|
License: DFSG free
|
This package provides the Open Source release of Schroedinger's routines
for the 2D coordinate representation of chemical compounds.
This package provides header files for developing against the API of that
library.
|
|
python-pymzml-doc
mzML mass spectrometric data parsing - documentation
|
Versions of package python-pymzml-doc |
Release | Version | Architectures |
stretch | 0.7.6-dfsg-4 | all |
sid | 2.5.10+repack1-1 | all |
bullseye | 2.4.7-3 | all |
bookworm | 2.5.2+repack1-1 | all |
trixie | 2.5.10+repack1-1 | all |
|
License: DFSG free
|
python-pymzml (pymzML) is an extension to Python that offers:
- easy access to mass spectrometry (MS) data that allows
the rapid development of tools;
- a very fast parser for mzML data, the standard in
mass spectrometry data format;
- a set of functions to compare or handle spectra.
This package contains the documentation in PDF and HTML format,
along with the text sources (processed with sphinx).
|
|
python3-amp
Atomistic Machine-learning Package (python 3)
|
Versions of package python3-amp |
Release | Version | Architectures |
buster | 0.6.1-1 | amd64,arm64,armhf,i386 |
bullseye | 0.6.1-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 0.6.1-1 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 0.6.1-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
upstream | 4878fc892f2cbc5cd9f29f7a367d7b05bdeb6ee9 |
|
License: DFSG free
|
Amp is an open-source package designed to easily bring machine-learning to
atomistic calculations. This project is being developed at Brown University in
the School of Engineering, primarily by Andrew Peterson and Alireza Khorshidi,
and is released under the GNU General Public License. Amp allows for the
modular representation of the potential energy surface, allowing the user to
specify or create descriptor and regression methods.
Amp is designed to integrate closely with the Atomic Simulation Environment
(ASE). As such, the interface is in pure python, although several
compute-heavy parts of the underlying code also have fortran versions to
accelerate the calculations. The close integration with ASE means that any
calculator that works with ASE ─ including EMT, GPAW, DACAPO, VASP, NWChem,
and Gaussian ─ can easily be used as the parent method.
This package provides the python 3 modules.
|
|
python3-periodictable
Extensible periodic table of the elements (Python 3)
|
Versions of package python3-periodictable |
Release | Version | Architectures |
buster | 1.5.0-7 | all |
bookworm | 1.6.0-1 | all |
trixie | 1.7.1-1 | all |
sid | 1.7.1-1 | all |
bullseye | 1.5.3-1 | all |
|
License: DFSG free
|
This package provides a periodic table of the elements with support
for mass, density and xray/neutron scattering information.
Masses, densities and natural abundances come from the NIST Physics
Laboratory, but do not represent a critical evaluation by NIST
scientists.
Neutron scattering calculations use values collected by the Atomic
Institute of the Austrian Universities. These values do corresponding
to those from other packages, though there are some differences
depending to the tables used. Bound coherent neutron scattering for
gold in particular is significantly different from older value:
7.63(6) as measured in 1974 compared to 7.90(7) as measured in 1990.
X-ray scattering calculations use a combination of empirical and
theoretical values from the LBL Center for X-ray Optics. These values
differ from those given in other sources such as the International
Tables for Crystallography, Volume C, and so may give different
results from other packages.
This package installs the library for Python 3.
|
|
refmac-dictionary
dictionary for macromolecular refinement and model building
|
Versions of package refmac-dictionary |
Release | Version | Architectures |
buster | 5.41-1 | all |
bookworm | 5.41-2 | all |
bullseye | 5.41-2 | all |
trixie | 5.41-3 | all |
sid | 5.41-3 | all |
|
License: DFSG free
|
Dictionary of ligands and constituent blocks (e.g. amino acids, nucleic
acids, sugars) contains necessary stereochemical information (e.g. bond
lengths, angles, torsion angles) about small molecules used in refinement
and model building. Values in the dictionary are for an abstract form of
monomers, i.e there is no conformational/configurational or environment
dependence.
|
|
Packaging has started and developers might try the packaging code in VCS
fdmnes
calculates spectra of different spectroscopies
|
Versions of package fdmnes |
Release | Version | Architectures |
VCS | 0.0.20120607-1 | all |
|
License: To-be-clarified
Version: 0.0.20120607-1
|
FDMNES calculates the spectra of different spectroscopies related to
the real or virtual absorption of x-ray in material. It gives the
absorption cross sections of photons around the ionization edge, that is
in the energy range of XANES in the EXAFS. The calculation is performed
with all conditions of rectilinear or circular polarization. In the same
way, it calculates the structure factors and intensities of anomalous or
resonant diffraction spectra (DAFS or RXD). FDMNES also allows the
comparison of the simulated spectra to experimental ones with the help
of objective criteria.
|
molden
processing program of molecular and electronic structure
|
Versions of package molden |
Release | Version | Architectures |
VCS | 5.2-1 | all |
|
License: non-free
Debian package not available
Version: 5.2-1
|
MOLDEN is a package for displaying Molecular Density from the Ab
Initio packages GAMESS-UK , GAMESS-US and GAUSSIAN and the
Semi-Empirical packages Mopac/Ampac, it also supports a number of
other programs via the MOLDEN Format. MOLDEN reads all the required
information from the GAMESS / GAUSSIAN outputfile. MOLDEN is capable
of displaying Molecular Orbitals, the electron density and the
Molecular minus Atomic density. Either the spherically averaged
atomic density or the oriented ground state atomic density can be
subtracted for a number of standard basis sets. MOLDEN supports
contour plots, 3-d grid plots with hidden lines and a combination of
both. It can write a variety of graphics instructions; postscript, X,
VRML, povray, OpenGL, tekronix4014, hpgl, hp2392 and Figure. The X
version of MOLDEN is also capable of importing and displaying of
chemx, PDB, and a variety of mopac/ampac files and lots of other
formats. It also can animate reaction paths and molecular
vibrations. It can calculate and display the true or Multipole
Derived Electrostatic Potential and atomic charges can be fitted to
the Electrostatic Potential calculated on a Connolly surface. MOLDEN
has a powerful Z-matrix editor which give full control over the
geometry and allows you to build molecules from scratch, including
polypeptides. MOLDEN was also submitted to the QCPE (QCPE619),
allthough the X version is considerably running behind on the current
one.
|
molekel
Advanced Interactive 3D-Graphics for Molecular Sciences
|
Versions of package molekel |
Release | Version | Architectures |
VCS | 5.4-1 | all |
|
License: free
Debian package not available
Version: 5.4-1
|
Molekel is an open-source multi-platform molecular visualization program.
Some of the features are:
- Different methods to speed-up rendering of molecules with support
for billboards and view-dependent level of detail techniques
- Programmable shaders; standard shaders to enhance rendering quality,
outline contours and perform sketch-like renderings are provided
- Visualization of residues (ribbon or schematic)
- Complete control over the generation of molecular surfaces (bounding
box and resolution)
- Visualization of the following surfaces:
- Orbitals
- Iso-surface from density matrix
- Iso-surface from Gaussian cube grid data
- SAS
- SES
- Van der Waals
- Animation of molecular surfaces
- Animation of vibrational modes
- Export high resolution images for 300+ DPI printing
- Export to PostScript and PDF
- Export animation
- Plane widget to visualize a scalar field: the plane can be freely
moved in 3d space and the points on the plane surface will be colored
according to the value of the scalar field: a cursor can be moved on
the plane surface to show the exact value of the field at a specific
point in space.
|
tinker
Software Tools for Molecular Design
|
Versions of package tinker |
Release | Version | Architectures |
VCS | 4.2-5~dev | all |
|
License: free
Debian package not available
Version: 4.2-5~dev
|
The TINKER molecular modeling software is a complete and general
package for molecular mechanics and dynamics, with some special
features for biopolymers. TINKER has the ability to use any of
several common parameter sets, such as Amber (ff94, ff96, ff98 and
ff99), CHARMM (19 and 27), Allinger MM (MM2-1991 and MM3-2000), OPLS
(OPLS-UA, OPLS-AA and OPLS-AA/L), Liam Dang's polarizable potentials,
and our own AMOEBA polarizable atomic multipole force
field. Parameter sets for other standard force fields such as GROMOS,
UFF, ENCAD and MM4 are under consideration for future releases.
The TINKER package includes a variety of novel algorithms such as a
new distance geometry metrization method that has greater speed and
better sampling than standard methods, Elber's reaction path methods,
several of our Potential Smoothing and Search (PSS) methods for
global optimization, an efficient potential surface scanning
procedure, a flexible implementation of atomic multipole-based
electrostatics with explicit dipole polarizability, a selection of
continuum solvation treatments including several variants of the
generalized Born (GB/SA) model, an efficient truncated Newton (TNCG)
local optimizer, surface areas and volumes with derivatives, a simple
free energy perturbation facility, normal mode analysis, minimization
in Cartesian, torsional or rigid body space, velocity Verlet
stochastic dynamics, an improved spherical energy cutoff method,
Particle Mesh Ewald summation for partial charges and regular Ewald
for polarizable multipoles, a novel reaction field treatment of long
range electrostatics, and more....
|
No known packages available but some record of interest (WNPP bug)
rational protein design library
|
|
License: LGPL
Debian package not available
|
The EGAD Library is a modular, object oriented approach to rational protein
design. It is platform-independent, written in C++ and, most importantly,
free. Its raison d'etre is to serve as a tool for building protein design
applications. It can also be used as a test-bed for the comparison of
different energy functions and minimization algorithms under the same physical
model.
Citations of EGAD Library should reference the paper in the Journal of
Computational Chemistry. doi:10.1002/jcc.20727
|
Evaluate the integrals in modern atomic and molecular theory
|
|
License: GPL
Debian package not available
|
Libint library is used to evaluate the traditional (electron repulsion)
and certain novel two-body matrix elements (integrals) over Cartesian
Gaussian functions used in modern atomic and molecular theory. The idea
of the library is to let computer write optimized code for computing
such integrals. There are two primary advantages to this: much less
human effort is required to write code for computing new integrals, and
code can be optimized specifically for a particular computer
architecture (e.g., vector processor).
Libint has been utilized to implement methods such as Hartree-Fock (HF)
and Kohn-Sham density functional theory (KS DFT), second-order
Moller-Plesset perturbation theory (MP2), coupled cluster singles and
doubles (CCSD) method, as well as explicitly correlated R12 methods.
The following software packages use Libint:
Improves mpqc (#409025) and psi3.
|
No known packages available
openchrom
process chromatographic and mass spectrometric data
|
|
License: EPL
Debian package not available
|
OpenChrom is an open source software for chromatography based on the
Eclipse Rich Client Platform (RCP). Its focus is to handle mass
spectrometry systems (e.g. GC/MS, LC/MS, Py-GC/MS, HPLC-MS) data files
natively. OpenChrom is able to import binary and textual chromatographic
data files, such as *.D chromatograms from Agilent Technologies or
NetCDF. Moreover, it offers a nice graphical user interface and is
available for various operating systems, e.g. Windows, Linux, Solaris
and Mac OSX. A basis set of methods to detect baselines, peaks and to
integrate peaks in a chromatogram are implemented. Preprocessing steps,
e.g. to remove certain mass fragments (m/z) such as nitrogen (28) or
water (18), are supported by applying filter on the chromatogram or mass
spectrum. Extensions are welcome, as OpenChrom is open source and uses a
flexible approach, which allows others to implement their own methods,
algorithms, filters, detectors or integrators. Therefore, OpenChrom
shall be an efficiently system to process chromatographic and mass
spectrometric data using an extensible and flexible plugin approach.
|
|