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/chemical-mime-data
Debian packaging of chemical MIME
Last synced at: over 1 year ago - Stars: 0 - Forks: 2
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/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/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/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/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/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/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/pymatgen-test-files
Test files for pymatgen
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/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/nwchem
Debian packaging of NWChem
Last synced at: over 2 years ago - Stars: 0 - Forks: 2
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/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/python-ase
python-ase packaging
Last synced at: over 2 years ago - Stars: 1 - Forks: 1

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/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/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/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/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/openmolcas
openmolcas packaging
Last synced at: over 2 years ago - Stars: 0 - Forks: 1
debichem-team/python-pymzml
python-pymzml packaging
Last synced at: about 2 years ago - Stars: 0 - Forks: 1
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/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