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# This file is autogenerated. Do not edit!
Source: debichem
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Uploaders: Michael Banck <mbanck@debian.org>,
Andreas Tille <tille@debian.org>
Section: misc
Priority: optional
Build-Depends-Indep:
blends-dev (>= 0.6.95),
Build-Depends:
debhelper-compat (= 12),
Standards-Version: 4.4.1
Vcs-Browser: https://salsa.debian.org/blends-team/debichem
Vcs-Git: https://salsa.debian.org/blends-team/debichem.git
Homepage: https://salsa.debian.org/blends-team/debichem
Rules-Requires-Root: no
Package: debichem-tasks
Architecture: all
Depends: tasksel, ${misc:Depends}
Description: DebiChem tasks for tasksel
This package provides DebiChem tasks in tasksel.
.
These tasks are described in detail at
http://blends.alioth.debian.org/debichem/tasks/
Package: debichem-analytical-biochemistry
Section: metapackages
Architecture: all
Depends: ${misc:Depends},
debichem-tasks (= ${source:Version})
Recommends: libmstoolkit-tools,
libpwiz-tools,
lutefisk,
massxpert,
minexpert2,
openms,
python3-pymzml,
r-cran-maldiquant,
r-cran-maldiquantforeign,
r-cran-mixtools,
r-cran-readbrukerflexdata,
r-cran-readmzxmldata,
r-other-amsmercury,
r-other-curvefdp,
r-other-iwrlars,
r-other-nitpick,
tandem-mass,
toppic,
xtpcpp
Suggests: biceps,
libisospec++-dev,
libpwiz-dev,
libpwizlite-dev,
mmass
Description: DebiChem Analytical BioChemistry
This metapackage will install packages which enable you to:
.
- load and convert mass spectrometric data files;
- edit biopolymer sequences;
- elaborate complex mass spectrometry workflows;
- perform protein database searches using tandem-ms data;
- visualize and explore mass spectrometric data;
- simulate isotopic clusters;
- implement proteomics workflows.
Package: debichem-cheminformatics
Section: metapackages
Architecture: all
Depends: ${misc:Depends},
debichem-tasks (= ${source:Version})
Recommends: libcdk-java,
libopenchemlib-java,
libopsin-java,
openbabel,
python3-indigo,
python3-openbabel,
python3-rdkit
Suggests: python3-cinfony
Description: DebiChem Cheminformatics
This metapackage will install cheminformatics packages
useful for chemists.
Package: debichem-crystallography
Section: metapackages
Architecture: all
Depends: ${misc:Depends},
debichem-tasks (= ${source:Version})
Recommends: drawxtl,
gamgi,
gcrystal,
python3-fabio,
shelxle,
xcrysden
Description: DebiChem crystallography
This metapackage will install packages for crystallography which might be
useful for chemists.
Package: debichem-development
Section: metapackages
Architecture: all
Depends: ${misc:Depends},
debichem-tasks (= ${source:Version})
Recommends: libblas-dev,
libelpa-dev,
libfftw3-dev,
libga-dev,
libint-dev,
libint2-dev,
liblapack-dev,
libmadness-dev,
libopenmm-dev,
libpsi3-dev,
libsc-dev,
libscalapack-mpi-dev,
libsymspg-dev,
libtiledarray-dev,
libxc-dev,
mpi-default-dev
Description: DebiChem C/C++/Fortran Development
This metapackage will install development packages
useful for chemists.
Package: debichem-input-generation-output-processing
Section: metapackages
Architecture: all
Depends: ${misc:Depends},
debichem-tasks (= ${source:Version})
Recommends: ase,
avogadro,
ballview,
c2x,
cclib,
gabedit,
gausssum,
jmol,
python3-pycifrw,
travis,
viewmol,
xcrysden
Description: DebiChem input preparation and output processing
This metapackage will install graphical frontends and input generators/output
processors for computational chemistry packages which might be useful for
chemists.
Package: debichem-molecular-abinitio
Section: metapackages
Architecture: all
Depends: ${misc:Depends},
debichem-tasks (= ${source:Version})
Recommends: aces3,
bagel,
chemps2,
cp2k,
elk-lapw,
ergo,
mpqc,
mpqc3,
nwchem,
psi3,
psi4
Description: DebiChem Molecular Ab Initio Calculations
This metapackage will install packages doing molecular ab initio calculations
which might be useful for chemists.
Package: debichem-molecular-dynamics
Section: metapackages
Architecture: all
Depends: ${misc:Depends},
debichem-tasks (= ${source:Version})
Recommends: adun.app,
cp2k,
gromacs,
lammps,
nwchem,
votca-csg
Suggests: dl-poly-classic
Description: DebiChem Molecular Dynamics
This metapackage will install Molecular Dynamics packages
which might be useful for chemists.
Package: debichem-molecular-modelling
Section: metapackages
Architecture: all
Depends: ${misc:Depends},
debichem-tasks (= ${source:Version})
Recommends: avogadro,
ballview,
ghemical,
mmb,
openstructure,
pymol
Suggests: nmoldyn
Description: DebiChem 3D Molecular Modelling and Visualization
This metapackage will install 3D Molecular Modelling and Visualization
which might be useful for chemists.
Package: debichem-periodic-abinitio
Section: metapackages
Architecture: all
Depends: ${misc:Depends},
debichem-tasks (= ${source:Version})
Recommends: abinit,
cp2k,
gpaw,
nwchem,
openmx,
quantum-espresso,
wannier90
Description: DebiChem Periodic Ab Initio Calculations
This metapackage will install packages doing periodic ab initio calculations
which might be useful for chemists.
Package: debichem-semiempirical
Section: metapackages
Architecture: all
Depends: ${misc:Depends},
debichem-tasks (= ${source:Version})
Recommends: cp2k,
molds,
mopac7-bin
Description: DebiChem Semi Empirical
This metapackage will install Semi Empirical
which might be useful for chemists.
Package: debichem-view-edit-2d
Section: metapackages
Architecture: all
Depends: ${misc:Depends},
debichem-tasks (= ${source:Version})
Recommends: bkchem,
chemtool,
easychem,
gchempaint,
xdrawchem
Suggests: osra
Description: DebiChem chemical formular/structure editors
This metapackage will install drawers for chemical structures which might be
useful for chemists.
Package: debichem-visualisation
Section: metapackages
Architecture: all
Depends: ${misc:Depends},
debichem-tasks (= ${source:Version})
Recommends: adun.app,
avogadro,
ballview,
cclib,
drawxtl,
gabedit,
gamgi,
garlic,
gausssum,
gdis,
gdpc,
jmol,
kalzium,
qutemol,
rasmol,
raster3d,
shelxle,
v-sim,
viewmol,
xbs,
xcrysden,
xmakemol
Description: DebiChem 3D Viewers
This metapackage will install 3D Viewers which might be useful for chemists.
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