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salsa.debian.org / debichem-team 156 Repositories

Debichem is a Debian Pure Blend with the mission to bring all chemistry/biochemistry-related Free Software projects to its users

debichem-team/votca

Debian packaging of the VOTCA toolkit

Last synced at: 2 months ago - Stars: 0 - Forks: 1

debichem-team/chemtool

Debian packaging of Chemtool

Last synced at: over 1 year ago - Stars: 0 - Forks: 0

debichem-team/chemicaltagger

Last synced at: over 1 year ago - Stars: 0 - Forks: 0

debichem-team/chemical-mime-data

Debian packaging of chemical MIME

Last synced at: over 1 year ago - Stars: 0 - Forks: 2

debichem-team/bkchem

bkchem packaging

Last synced at: over 1 year ago - Stars: 1 - Forks: 1

debichem-team/apbs

Debian packaging of APBS, an Adaptive Poisson Boltzmann Solver

Last synced at: over 1 year ago - Stars: 0 - Forks: 0

debichem-team/chemps2

chemps2 packaging

Last synced at: over 1 year ago - Stars: 0 - Forks: 1

debichem-team/c2x

Last synced at: over 1 year ago - Stars: 0 - Forks: 0

debichem-team/bagel

Debian packaging of BAGEL, the Brilliantly Advanced General Electronic-structure Library

Last synced at: over 1 year ago - Stars: 0 - Forks: 2

debichem-team/blaspp

Last synced at: over 1 year ago - Stars: 0 - Forks: 0

debichem-team/avogadro

Debian packaging of Avogadro, a molecular graphics and modelling system

Last synced at: over 1 year ago - Stars: 0 - Forks: 4

debichem-team/avogadrolibs

Molecular Graphics and Modelling System (libs)

Last synced at: over 1 year ago - Stars: 0 - Forks: 0

debichem-team/chemonomatopist

Last synced at: over 1 year ago - Stars: 0 - Forks: 0

debichem-team/atomes

Last synced at: over 1 year ago - Stars: 0 - Forks: 0

debichem-team/btas

btas packaging

Last synced at: over 1 year ago - Stars: 0 - Forks: 0

debichem-team/bodr

Debian packaging of BODR, the Blue Obelisk Data Repository

Last synced at: over 1 year ago - Stars: 0 - Forks: 1

debichem-team/abinit

Debian packaging of ABINIT, a package for electronic structure calculations

Last synced at: over 1 year ago - Stars: 1 - Forks: 1

debichem-team/cclib

Debian packaging of cclib

Last synced at: over 1 year ago - Stars: 1 - Forks: 1

debichem-team/python-gsd

native file format for HOOMD-blue

Last synced at: almost 2 years ago - Stars: 0 - Forks: 1

debichem-team/pymatgen

Python Materials Genomics for materials analysis

Last synced at: about 2 years ago - Stars: 0 - Forks: 1

debichem-team/openstructure

Last synced at: about 2 years ago - Stars: 0 - Forks: 1

debichem-team/was-minexpert2

mineXpert2 (of the http://www.msxpertsuite.org software collection) is a desktop-oriented program that allows one to visualize mass spectrometric data in their full MS^n depth. Sophisticated mouse-driven mass data integrations are easily performed.

Last synced at: about 2 years ago - Stars: 1 - Forks: 1

debichem-team/python-emmet-core

The Materials API Toolkit for the Materials Project. Emmet-core defines the core models, data pipelines.

Last synced at: about 2 years ago - Stars: 0 - Forks: 0

debichem-team/macromoleculebuilder

Last synced at: about 2 years ago - Stars: 0 - Forks: 0

debichem-team/gemmi

Last synced at: about 2 years ago - Stars: 0 - Forks: 1

debichem-team/massxpert2

massXpert allows the user to: - Make brand new polymer chemistry definitions; - Use the definitions to perform calculations in a desktop calculator-like manner; - Perform sophisticated polymer sequence mass spec simulations

Last synced at: about 2 years ago - Stars: 0 - Forks: 0

debichem-team/molmodel

Last synced at: about 2 years ago - Stars: 0 - Forks: 0

debichem-team/pymatgen-test-files

Test files for pymatgen

Last synced at: about 2 years ago - Stars: 0 - Forks: 0

debichem-team/gpaw

gpaw packaging

Last synced at: about 2 years ago - Stars: 0 - Forks: 0

debichem-team/packmol

Initial configurations for Molecular Dynamics Simulations by packing optimization

Last synced at: about 2 years ago - Stars: 0 - Forks: 0

debichem-team/mdanalysis

analyse molecular dynamics files and trajectories

Last synced at: about 2 years ago - Stars: 0 - Forks: 0

debichem-team/libpwizlite

A library that contains a subset of the ProteoWizard libpwiz library with code mainly aimed at loading MS files (XML-based and MGF).

Last synced at: about 2 years ago - Stars: 1 - Forks: 0

debichem-team/gromacs

Molecular dynamics simulator, with building and analysis tools

Last synced at: about 2 years ago - Stars: 0 - Forks: 2

debichem-team/schroedinger-maeparser

packaging of Open Source parser for Maestro file format provided by vendor Schrödinger (https://github.com/schrodinger/maeparser)

Last synced at: about 2 years ago - Stars: 0 - Forks: 0

debichem-team/openms

Packaging the OpenMS mass spectrometry software.

Last synced at: about 2 years ago - Stars: 0 - Forks: 2

debichem-team/openmm

openmm packaging

Last synced at: about 2 years ago - Stars: 0 - Forks: 0

debichem-team/jmol

jmol packaging

Last synced at: about 2 years ago - Stars: 0 - Forks: 2

debichem-team/osra

Debian packaging of OSRA, the Optical Structure Recognition Application

Last synced at: about 2 years ago - Stars: 0 - Forks: 1

debichem-team/gelemental

gelemental packaging

Last synced at: over 2 years ago - Stars: 0 - Forks: 1

debichem-team/xtb

Last synced at: over 2 years ago - Stars: 0 - Forks: 0

debichem-team/parmed

Last synced at: over 2 years ago - Stars: 0 - Forks: 0

debichem-team/nwchem

Debian packaging of NWChem

Last synced at: over 2 years ago - Stars: 0 - Forks: 2

debichem-team/iqmol

Last synced at: over 2 years ago - Stars: 1 - Forks: 0

debichem-team/opendrop

fully-featured pendant drop tensiometry software

Last synced at: over 2 years ago - Stars: 1 - Forks: 1

debichem-team/mdtraj

Read, write and analyze MD trajectories in Python

Last synced at: over 2 years ago - Stars: 0 - Forks: 1

debichem-team/travis

Debian packaging of TRAVIS, a Trajectory Analyzer and Visualizer

Last synced at: over 2 years ago - Stars: 0 - Forks: 0

debichem-team/python-mp-api

Last synced at: over 2 years ago - Stars: 0 - Forks: 0

debichem-team/haddock3

Last synced at: over 2 years ago - Stars: 0 - Forks: 0

debichem-team/libpappsomspp

Last synced at: over 2 years ago - Stars: 0 - Forks: 1

debichem-team/smiles-scripts

Last synced at: over 2 years ago - Stars: 0 - Forks: 0

debichem-team/psi4

Debian packaging of the PSI4 quantum chemistry software

Last synced at: over 2 years ago - Stars: 0 - Forks: 0

debichem-team/vmd

Debian packaging of VMD (Visual Molecular Dynamics)

Last synced at: over 2 years ago - Stars: 0 - Forks: 0

debichem-team/siesta

SIESTA packaging

Last synced at: over 2 years ago - Stars: 0 - Forks: 0

debichem-team/mopac

Last synced at: over 2 years ago - Stars: 0 - Forks: 0

debichem-team/conquest

Last synced at: over 2 years ago - Stars: 0 - Forks: 0

debichem-team/libecpint

libecpint packaging

Last synced at: over 2 years ago - Stars: 0 - Forks: 1

debichem-team/python-ase

python-ase packaging

Last synced at: over 2 years ago - Stars: 1 - Forks: 1

debichem-team/jni-inchi

Last synced at: over 2 years ago - Stars: 0 - Forks: 0

debichem-team/shelxle

Debian packaging of ShelXle, a graphical user interface for SHELXL

Last synced at: over 2 years ago - Stars: 0 - Forks: 0

debichem-team/rdkit

Debian packaging of the RDKit, a cheminformatics and machine-learning software

Last synced at: over 2 years ago - Stars: 0 - Forks: 2

debichem-team/qcengine

QCEngine packaging

Last synced at: over 2 years ago - Stars: 0 - Forks: 1

debichem-team/qcelemental

qcelemental packaging

Last synced at: over 2 years ago - Stars: 0 - Forks: 1

debichem-team/madness

Debian packaging of MADNESS, the Multiresolution Adaptive Numerical Environment for Scientific Simulation

Last synced at: over 2 years ago - Stars: 0 - Forks: 0

debichem-team/libint

Debian packaging of the LIBINT library

Last synced at: over 2 years ago - Stars: 0 - Forks: 0

debichem-team/inchi

Debian packaging of the InChI (International Chemical Identifier) suite

Last synced at: over 2 years ago - Stars: 0 - Forks: 1

debichem-team/prody

Last synced at: over 2 years ago - Stars: 0 - Forks: 0

debichem-team/comet-ms

Packaging the comet mass spectrometry software

Last synced at: over 2 years ago - Stars: 0 - Forks: 1

debichem-team/libpwiz

Packaging of the ProteoWizard libpwiz mass spectrometry library

Last synced at: over 2 years ago - Stars: 1 - Forks: 1

debichem-team/ergo

Debian packaging of ErgoSCF

Last synced at: over 2 years ago - Stars: 0 - Forks: 1

debichem-team/molequeue

Debian packaging of MoleQueue

Last synced at: over 2 years ago - Stars: 0 - Forks: 1

debichem-team/isospec

Packaging the IsoSpec software for mass spectrometry

Last synced at: over 2 years ago - Stars: 0 - Forks: 1

debichem-team/mpqc

Debian packaging of MPQC (Massively Parallel Quantum Chemistry)

Last synced at: over 2 years ago - Stars: 0 - Forks: 2

debichem-team/mmtf-java

Last synced at: over 2 years ago - Stars: 0 - Forks: 1

debichem-team/libmsnumpress

Packaging the libmsnumpress software.

Last synced at: over 2 years ago - Stars: 0 - Forks: 1

debichem-team/libmstoolkit

Packaging the libmstoolkit software for mass spectrometry

Last synced at: over 2 years ago - Stars: 0 - Forks: 1

debichem-team/xcrysden

Debian packaging of XCrySDen

Last synced at: over 2 years ago - Stars: 0 - Forks: 1

debichem-team/cp2k

Debian packaging of CP2K

Last synced at: over 2 years ago - Stars: 0 - Forks: 2

debichem-team/elpa

Debian packaging of ELPA

Last synced at: over 2 years ago - Stars: 1 - Forks: 0

debichem-team/gdis

Debian packaging of GDIS

Last synced at: over 2 years ago - Stars: 0 - Forks: 1

debichem-team/garlic-doc

Debian packaging of the Garlic documentation

Last synced at: almost 3 years ago - Stars: 0 - Forks: 0

debichem-team/liboglappth

Debian packaging of the Oglappth library

Last synced at: almost 3 years ago - Stars: 0 - Forks: 0

debichem-team/cclib-data

Debian packaging of cclib data

Last synced at: over 2 years ago - Stars: 1 - Forks: 0

debichem-team/dbcsr

dbcsr packaging

Last synced at: over 2 years ago - Stars: 0 - Forks: 0

debichem-team/openmolcas

openmolcas packaging

Last synced at: over 2 years ago - Stars: 0 - Forks: 1

debichem-team/phonopy

Last synced at: over 2 years ago - Stars: 0 - Forks: 0

debichem-team/python-pymzml

python-pymzml packaging

Last synced at: about 2 years ago - Stars: 0 - Forks: 1

debichem-team/qutemol

qutemol packaging

Last synced at: over 2 years ago - Stars: 0 - Forks: 3

debichem-team/elkcode

Debian packaging of Elk FP-LAPW

Last synced at: over 2 years ago - Stars: 0 - Forks: 1

debichem-team/massxpert

massXpert allows the user to: - Make brand new polymer chemistry definitions; - Use the definitions to perform calculations in a desktop calculator-like manner; - Perform sophisticated polymer sequence mass spec simulations

Last synced at: over 2 years ago - Stars: 0 - Forks: 0

debichem-team/libodsstream

C++ library to read or write ODS files

Last synced at: over 2 years ago - Stars: 1 - Forks: 1

debichem-team/drawxtl

Debian packaging of [DRAWxtl](http://www.lwfinger.com/drawxtl/)

Last synced at: over 2 years ago - Stars: 0 - Forks: 0

debichem-team/openbabel

Debian packaging of the Open Babel toolbox and library

Last synced at: over 2 years ago - Stars: 0 - Forks: 4

debichem-team/gpaw-setups

gpaw-setups packaging

Last synced at: over 2 years ago - Stars: 0 - Forks: 1

debichem-team/gau2grid

Debian packaging of gau2grid, computing gaussians on a grid

Last synced at: over 2 years ago - Stars: 0 - Forks: 1

debichem-team/gperiodic

gperiodic packaging

Last synced at: over 2 years ago - Stars: 0 - Forks: 1

debichem-team/viewmol

viewmol packaging

Last synced at: over 2 years ago - Stars: 0 - Forks: 1

debichem-team/libxc

Debian packaging of the LibXC library

Last synced at: over 2 years ago - Stars: 0 - Forks: 1

debichem-team/jgromacs

Debian packaging of JGromacs

Last synced at: over 2 years ago - Stars: 0 - Forks: 1

debichem-team/devicexlib

devicexlib packaging

Last synced at: over 2 years ago - Stars: 0 - Forks: 1

debichem-team/python-griddataformats

python-griddataformats packaging

Last synced at: over 2 years ago - Stars: 0 - Forks: 1