Codebase list debichem / 76f7257
Update metadata Michael Banck 3 years ago
3 changed file(s) with 30 addition(s) and 12 deletion(s). Raw diff Collapse all Expand all
+26
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debian/control less more
3131 Recommends: libmstoolkit-tools,
3232 libpwiz-tools,
3333 lutefisk,
34 massxpert,
35 minexpert2,
3436 openms,
3537 python3-pymzml,
3638 r-cran-maldiquant,
4244 r-other-curvefdp,
4345 r-other-iwrlars,
4446 r-other-nitpick,
45 tandem-mass
47 tandem-mass,
48 toppic,
49 xtpcpp
4650 Suggests: biceps,
51 libisospec++-dev,
4752 libpwiz-dev,
48 massxpert,
53 libpwizlite-dev,
4954 mmass
5055 Description: DebiChem Analytical BioChemistry
5156 This metapackage will install packages which enable you to:
5459 - edit biopolymer sequences;
5560 - elaborate complex mass spectrometry workflows;
5661 - perform protein database searches using tandem-ms data;
57 - view and mine mass spectrometric data;
62 - visualize and explore mass spectrometric data;
63 - simulate isotopic clusters;
64 - implement proteomics workflows.
5865
5966 Package: debichem-cheminformatics
6067 Section: metapackages
6269 Depends: ${misc:Depends},
6370 debichem-tasks (= ${source:Version})
6471 Recommends: libcdk-java,
72 libopenchemlib-java,
6573 libopsin-java,
6674 openbabel,
75 python3-indigo,
6776 python3-openbabel,
6877 python3-rdkit
69 Suggests: python3-cinfony,
70 python3-indigo
78 Suggests: python3-cinfony
7179 Description: DebiChem Cheminformatics
7280 This metapackage will install cheminformatics packages
7381 useful for chemists.
100108 libint2-dev,
101109 liblapack-dev,
102110 libmadness-dev,
111 libopenmm-dev,
103112 libpsi3-dev,
104113 libsc-dev,
105114 libscalapack-mpi-dev,
115 libsymspg-dev,
106116 libtiledarray-dev,
107117 libxc-dev,
108118 mpi-default-dev
116126 Depends: ${misc:Depends},
117127 debichem-tasks (= ${source:Version})
118128 Recommends: ase,
129 avogadro,
119130 ballview,
131 c2x,
120132 cclib,
121133 gabedit,
122134 gausssum,
123135 jmol,
136 python3-pycifrw,
124137 travis,
125138 viewmol,
126139 xcrysden
127 Suggests: avogadro
128140 Description: DebiChem input preparation and output processing
129141 This metapackage will install graphical frontends and input generators/output
130142 processors for computational chemistry packages which might be useful for
171183 Architecture: all
172184 Depends: ${misc:Depends},
173185 debichem-tasks (= ${source:Version})
174 Recommends: ballview,
186 Recommends: avogadro,
187 ballview,
175188 ghemical,
189 mmb,
190 openstructure,
176191 pymol
177 Suggests: avogadro,
178 nmoldyn
192 Suggests: nmoldyn
179193 Description: DebiChem 3D Molecular Modelling and Visualization
180194 This metapackage will install 3D Molecular Modelling and Visualization
181195 which might be useful for chemists.
190204 gpaw,
191205 nwchem,
192206 openmx,
193 quantum-espresso
207 quantum-espresso,
208 wannier90
194209 Description: DebiChem Periodic Ab Initio Calculations
195210 This metapackage will install packages doing periodic ab initio calculations
196211 which might be useful for chemists.
228243 Depends: ${misc:Depends},
229244 debichem-tasks (= ${source:Version})
230245 Recommends: adun.app,
246 avogadro,
231247 ballview,
232248 cclib,
233249 drawxtl,
248264 xbs,
249265 xcrysden,
250266 xmakemol
251 Suggests: avogadro
252267 Description: DebiChem 3D Viewers
253268 This metapackage will install 3D Viewers which might be useful for chemists.
254269
+3
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debichem-tasks.desc less more
1313 - edit biopolymer sequences;
1414 - elaborate complex mass spectrometry workflows;
1515 - perform protein database searches using tandem-ms data;
16 - view and mine mass spectrometric data;
16 - visualize and explore mass spectrometric data;
17 - simulate isotopic clusters;
18 - implement proteomics workflows.
1719 Key:
1820 debichem-analytical-biochemistry
1921
+1
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dependency_data/debichem_0.0.11.json less more
0 {"view-edit-2d": {"depends": ["bkchem", "chemtool", "easychem", "gchempaint", "xdrawchem", "osra"], "suggests": [], "recommends": [], "ignore": [], "avoid": []}, "crystallography": {"depends": ["drawxtl", "gcrystal", "python3-fabio", "shelxle", "xcrysden", "gamgi"], "suggests": [], "recommends": [], "ignore": [], "avoid": []}, "development": {"depends": ["libblas-dev", "libelpa-dev", "libfftw3-dev", "libga-dev", "libint-dev", "libint2-dev", "liblapack-dev", "libmadness-dev", "libpsi3-dev", "libsc-dev", "libscalapack-mpi-dev", "libtiledarray-dev", "libxc-dev", "libopenmm-dev", "libsymspg-dev", "mpi-default-dev"], "suggests": [], "recommends": [], "ignore": [], "avoid": []}, "periodic-abinitio": {"depends": ["abinit", "openmx", "nwchem", "cp2k", "quantum-espresso", "gpaw", "wannier90"], "suggests": [], "recommends": [], "ignore": [], "avoid": []}, "molecular-modelling": {"depends": ["avogadro", "ghemical", "pymol", "ballview", "nmoldyn", "mmb", "openstructure"], "suggests": [], "recommends": [], "ignore": [], "avoid": []}, "visualisation": {"depends": ["adun.app", "avogadro", "cclib", "gabedit", "garlic", "gausssum", "gdis", "gdpc", "jmol", "qutemol", "rasmol", "v-sim", "viewmol", "xbs", "xmakemol", "shelxle", "xcrysden", "drawxtl", "ballview", "raster3d", "kalzium", "gamgi"], "suggests": [], "recommends": [], "ignore": [], "avoid": []}, "analytical-biochemistry": {"depends": ["massxpert", "minexpert2", "xtpcpp", "toppic", "mmass", "lutefisk", "openms", "libpwiz-tools", "python3-pymzml", "libmstoolkit-tools", "tandem-mass", "r-cran-maldiquant", "r-cran-maldiquantforeign", "r-cran-readbrukerflexdata", "r-cran-readmzxmldata", "r-other-curvefdp", "r-other-nitpick", "r-cran-mixtools", "r-other-amsmercury", "r-other-iwrlars"], "suggests": ["libpwizlite-dev", "libisospec++-dev", "libpwiz-dev", "biceps"], "recommends": [], "ignore": [], "avoid": []}, "input-generation-output-processing": {"depends": ["avogadro", "cclib", "gabedit", "gausssum", "jmol", "viewmol", "xcrysden", "ballview", "ase", "travis", "c2x", "python3-pycifrw"], "suggests": [], "recommends": [], "ignore": [], "avoid": []}, "cheminformatics": {"depends": ["openbabel", "python3-openbabel", "libcdk-java", "python3-rdkit", "python3-indigo", "python3-cinfony", "libopsin-java", "libopenchemlib-java"], "suggests": [], "recommends": [], "ignore": [], "avoid": []}, "molecular-dynamics": {"depends": ["adun.app", "cp2k", "dl-poly-classic", "gromacs", "lammps", "nwchem", "votca-csg"], "suggests": [], "recommends": [], "ignore": [], "avoid": []}, "semiempirical": {"depends": ["mopac7-bin", "cp2k", "molds"], "suggests": [], "recommends": [], "ignore": [], "avoid": []}, "molecular-abinitio": {"depends": ["mpqc", "psi3", "nwchem", "aces3", "cp2k", "psi4", "elk-lapw", "ergo", "chemps2", "bagel", "mpqc3"], "suggests": [], "recommends": [], "ignore": [], "avoid": []}}⏎