Summary
A Debian Pure Blend is a Debian internal project which assembles
a set of packages that might help users to solve certain tasks of their work. The list on
the right shows the tasks of debichem.
Links
Color legend
| Up to date |
| Debian stable behind unstable |
| Ubuntu behind Debian unstable |
| Not packaged |
| Obsolete |
| Upstream behind unstable |
| Unstable fits upstream |
| Unstable behind upstream |
|
DebiChem packages in Ubuntu Thermometer
| Package |
stable | testing | unstable | stable-bpo | noble | oracular | plucky | upstream | tasks |
| abinit (PTS, VCS, UP) |
9.6.2-1 | | 9.10.4-3 | | 9.10.4-2ubuntu3 | 9.10.4-3 | 9.10.4-3 | 10.2.1 | periodic-abinitio |
| aces3 (PTS, VCS, UP) |
3.0.8-9 | | | | 3.0.8-9build2 | 3.0.8-9build2 | 3.0.8-9build2 | | molecular-abinitio |
| adun.app (PTS, VCS, UP) |
0.81-14 | 0.81-14 | 0.81-14 | | 0.81-14build4 | 0.81-14build7 | 0.81-14build7 | 0.No-Site | molecular-dynamics visualisation |
| avogadro (PTS, VCS, UP) |
1.97.0-1 | 1.99.0-1 | 1.99.0-1 | | 1.99.0-1build2 | 1.99.0-1build2 | 1.99.0-1build2 | 1.99.0 | visualisation input-generation-output-processing molecular-modelling |
| bagel (PTS, VCS, UP) |
1.2.2-6 | 1.2.2-8 | 1.2.2-8 | | 1.2.2-7 | 1.2.2-8 | 1.2.2-8 | 1.2.2 | molecular-abinitio |
| ball (PTS, VCS, UP) |
1.5.0+git20180813.37fc53c-11 | | 1.5.0+git20180813.37fc53c-11 | | 1.5.0+git20180813.37fc53c-11build5 | 1.5.0+git20180813.37fc53c-11build5 | 1.5.0+git20180813.37fc53c-11build5 | 1.5.0+git20220524.d85d2dd | input-generation-output-processing visualisation molecular-modelling |
| biceps (VCS, UP) |
| | | | | | | | analytical-biochemistry |
| bkchem (PTS, VCS, UP) |
0.14.0~pre4+git20211228-3 | 0.14.0~pre4+git20211228-4 | 0.14.0~pre4+git20211228-4 | | 0.14.0~pre4+git20211228-3 | 0.14.0~pre4+git20211228-4 | 0.14.0~pre4+git20211228-4 | | view-edit-2d |
| btas (PTS, VCS, UP) |
| | 0.0+git20221014.147bf4d4-1 | | 0.0+git20221014.147bf4d4-1 | 0.0+git20221014.147bf4d4-1 | 0.0+git20221014.147bf4d4-1 | | development |
| c2x (PTS, VCS, UP) |
2.40.e+ds-1 | 2.41.b+ds-2 | 2.41.b+ds-2 | | 2.41.b+ds-2 | 2.41.b+ds-2 | 2.41.b+ds-2 | 2.41.b | input-generation-output-processing |
| cclib (PTS, VCS, UP) |
1.6.2-2 | 1.8-1 | 1.8-1 | | 1.8-1 | 1.8-1 | 1.8-1 | 1.8.1 | visualisation input-generation-output-processing |
| cdk (PTS, VCS, UP) |
2.8-2 | 2.9-1 | 2.9-1 | | 2.9-1 | 2.9-1 | 2.9-1 | 2.9 | cheminformatics |
| chemicaltagger (PTS, VCS, UP) |
1.6.2-2 | 1.6.2-4 | 1.6.2-4 | | 1.6.2-2 | 1.6.2-4 | 1.6.2-4 | 1.6.2 | cheminformatics |
| chemps2 (PTS, VCS, UP) |
1.8.12-1 | | 1.8.12-3.1 | | 1.8.12-3.1build2 | 1.8.12-3.1build2 | 1.8.12-3.1build2 | 1.8.12 | molecular-abinitio |
| chemtool (PTS, VCS, UP) |
1.6.14-6 | 1.6.14-6 | 1.6.14-6 | | 1.6.14-6build2 | 1.6.14-6build2 | 1.6.14-6build2 | 1.6.14 | view-edit-2d |
| comet-ms (PTS, VCS, UP) |
2019015+cleaned1-3 | 2019015+cleaned1-4.1 | 2019015+cleaned1-4.1 | | 2019015+cleaned1-4.1 | 2019015+cleaned1-4.1 | 2019015+cleaned1-4.1 | 2021010 | analytical-biochemistry |
| cp2k (PTS, VCS, UP) |
2023.1-2 | | 2023.2-2 | | | | | 2024.3 | semiempirical molecular-dynamics periodic-abinitio molecular-abinitio |
| cpptraj (PTS, VCS, UP) |
| 5.1.0+dfsg-4 | 5.1.0+dfsg-4 | | 5.1.0+dfsg-3build3 | 5.1.0+dfsg-4build1 | 5.1.0+dfsg-4build1 | 6.4.4 | molecular-dynamics |
| dbcsr (PTS, VCS, UP) |
2.5.0-1 | 2.6.0-2 | 2.6.0-2 | | 2.6.0-2 | 2.6.0-2 | 2.6.0-2 | 2.7.0-rc2 | development |
| dl-poly-classic (VCS, UP) |
| | | | | | | | molecular-dynamics |
| drawxtl (PTS, VCS, UP) |
5.5-6 | 5.5-6.1 | 5.5-6.1 | | 5.5-6.1build2 | 5.5-6.1build2 | 5.5-6.1build2 | 5.5 | crystallography visualisation |
| easychem (PTS, VCS, UP) |
0.6-9 | 0.6-9 | 0.6-9 | | 0.6-9build2 | 0.6-9build2 | 0.6-9build2 | 0.6 | view-edit-2d |
| elkcode (PTS, VCS, UP) |
8.4.30-1 | | 9.6.8-1 | | 9.2.12-1build2 | 9.6.8-1build1 | 9.6.8-1build1 | 10.1.15 | molecular-abinitio |
| elpa (PTS, VCS, UP) |
2022.11.001-2 | 2022.11.001-3 | 2022.11.001-3 | | 2022.11.001-2build2 | 2022.11.001-3build1 | 2022.11.001-3build1 | 2024.05.001 | development |
| ergo (PTS, VCS, UP) |
3.8-1 | | 3.8.2-1 | | 3.8-1build1 | 3.8.2-1 | 3.8.2-1 | 3.8.2 | molecular-abinitio |
| espresso (PTS, VCS, UP) |
6.7-2 | | 6.7-3 | | 6.7-2build4 | 6.7-2build5 | 6.7-2build5 | | periodic-abinitio |
| fftw3 (PTS, VCS, UP) |
3.3.10-1 | 3.3.10-1 | 3.3.10-2 | | 3.3.10-1ubuntu3 | 3.3.10-1ubuntu4 | 3.3.10-1ubuntu4 | 3.3.10 | development |
| freesasa (PTS, VCS, UP) |
2.1.2-1 | 2.1.2-4 | 2.1.2-4 | | 2.1.2-4 | 2.1.2-4 | 2.1.2-4 | 2.1.2 | analytical-biochemistry |
| gabedit (PTS, VCS, UP) |
2.5.1+ds-1 | | 2.5.1+ds-1 | | 2.5.1+ds-1build3 | 2.5.1+ds-1build3 | 2.5.1+ds-1build3 | 2.5.1 | visualisation input-generation-output-processing |
| galib (PTS, VCS, UP) |
2.4.7-6 | 2.4.7-6 | 2.4.7-6 | | 2.4.7-6build1 | 2.4.7-6build1 | 2.4.7-6build1 | 2.4.7 | development |
| gamgi (PTS, VCS, UP) |
0.17.5-1 | | 0.17.5-1 | | 0.17.5-1build2 | 0.17.5-1build2 | 0.17.5-1build2 | 0.17.5 | visualisation crystallography |
| garlic (PTS, VCS, UP) |
1.6-3 | 1.6-3 | 1.6-3 | | 1.6-3 | 1.6-3 | 1.6-3 | 1.6 | visualisation |
| gausssum (PTS, VCS, UP) |
3.0.2-2 | 3.0.2-2 | 3.0.2-2 | | 3.0.2-2 | 3.0.2-2 | 3.0.2-2 | 3.0.2 | visualisation input-generation-output-processing |
| gdis (PTS, VCS, UP) |
0.90-6 | | 0.90-6 | | 0.90-6build3 | 0.90-6build3 | 0.90-6build3 | | visualisation |
| gdpc (PTS, VCS, UP) |
2.2.5-15 | 2.2.5-16 | 2.2.5-16 | | 2.2.5-16build2 | 2.2.5-16build2 | 2.2.5-16build2 | 0.No-Release | visualisation |
| gemmi (PTS, VCS, UP) |
0.5.7+ds-2 | 0.6.5+ds-2 | 0.6.5+ds-2 | | 0.6.4+ds-1build1 | 0.6.5+ds-2 | 0.6.5+ds-2 | 0.6.7 | crystallography |
| ghemical (PTS, VCS, UP) |
3.0.0-5 | | 3.0.0-5 | | | | | 3.0.0 | molecular-modelling |
| gnome-chemistry-utils (PTS, VCS, UP) |
0.14.17-6.1 | | 0.14.17-6.2 | | 0.14.17-6.2build2 | 0.14.17-6.2build2 | 0.14.17-6.2build2 | 0.14.17 | crystallography view-edit-2d |
| gpaw (PTS, VCS, UP) |
22.8.0-2 | 24.6.0-1 | 24.6.0-1 | | 24.1.0-1build1 | 24.6.0-1 | 24.6.0-1 | 24.6.0 | periodic-abinitio |
| gromacs (PTS, VCS, UP) |
2022.5-2 | 2024.3-2 | 2024.4-1 | | 2023.3-1ubuntu3 | 2024.2-1 | 2024.2-1 | 2024.4 | molecular-dynamics |
| inchi (PTS, VCS, UP) |
1.03+dfsg-4 | 1.07.1+dfsg-4 | 1.07.1+dfsg-4 | | 1.03+dfsg-4build1 | 1.03+dfsg-4build1 | 1.03+dfsg-4build1 | 1.07.1 | cheminformatics |
| indigo (PTS, VCS, UP) |
1.2.3-3.1 | 1.2.3-3.1 | 1.2.3-3.1 | | 1.2.3-3.1build1 | 1.2.3-3.1build1 | 1.2.3-3.1build1 | | cheminformatics |
| isospec (PTS, VCS, UP) |
2.2.1-1 | 2.2.1-4.1 | 2.2.1-4.1 | | 2.2.1-4.1build1 | 2.2.1-4.1build1 | 2.2.1-4.1build1 | | analytical-biochemistry |
| jmol (PTS, VCS, UP) |
14.32.83+dfsg-2 | 16.2.33+dfsg-1 | 16.2.33+dfsg-1 | | 14.32.83+dfsg-3 | 16.2.15+dfsg-1 | 16.2.33+dfsg-1 | 16.2.37 | input-generation-output-processing visualisation |
| jni-inchi (PTS, VCS, UP) |
0.8+dfsg-7 | 0.8+dfsg-8 | 0.8+dfsg-8 | | 0.8+dfsg-7build1 | 0.8+dfsg-7build1 | 0.8+dfsg-7build1 | 0.8 | cheminformatics |
| kalzium (PTS, VCS, UP) |
22.12.3-1 | 23.08.5-1 | 23.08.5-1 | | 23.08.5-0ubuntu4 | 23.08.5-0ubuntu4 | 23.08.5-0ubuntu4 | 24.08.2 | visualisation |
| lammps (PTS, VCS, UP) |
20220106.git7586adbb6a+ds1-2 | | 20240207+dfsg-1.1 | | 20240207+dfsg-1.1build3 | 20240207+dfsg-1.1build5 | 20240207+dfsg-1.1build5 | 20240829 | molecular-dynamics |
| lapack (PTS, VCS, UP) |
3.11.0-2 | 3.12.0-3 | 3.12.0-3 | | 3.12.0-3build1 | 3.12.0-3build2 | 3.12.0-3build2 | 3.12.0 | development |
| libint (PTS, VCS, UP) |
1.2.1-6 | 1.2.1-6 | 1.2.1-6 | | 1.2.1-6 | 1.2.1-6 | 1.2.1-6 | | development |
| libint2 (PTS, VCS, UP) |
2.7.2-1 | 2.7.2-1.1 | 2.7.2-1.1 | | 2.7.2-1.1build1 | 2.7.2-1.1build1 | 2.7.2-1.1build1 | 2.9.0 | development |
| libmstoolkit (PTS, VCS, UP) |
82-7 | 82-7.2 | 82-7.2 | | 82-7.1build2 | 82-7.2 | 82-7.2 | | analytical-biochemistry |
| libpwiz (PTS, VCS, UP) |
3.0.18342-4 | | 3.0.18342-4.1 | | 3.0.18342-4.1build3 | 3.0.18342-4.1build3 | 3.0.18342-4.1build3 | | analytical-biochemistry |
| libpwizlite (PTS, VCS, UP) |
3.0.4-1 | 3.0.8-1 | 3.0.8-1 | | 3.0.5-2.1build3 | 3.0.8-1 | 3.0.8-1 | | analytical-biochemistry |
| libtrexio (PTS, VCS, UP) |
2.2.3-3 | 2.2.3-3 | 2.2.3-3 | | 2.2.3-3build2 | 2.2.3-3build2 | 2.2.3-3build2 | 2.5.0 | development |
| libxc (PTS, VCS, UP) |
5.2.3-1 | 5.2.3-1 | 5.2.3-1 | | 5.2.3-1ubuntu1 | 5.2.3-1ubuntu1 | 5.2.3-1ubuntu1 | | development |
| lutefisk (PTS, VCS, UP) |
1.0.7+dfsg-7 | 1.0.7+dfsg-7 | 1.0.7+dfsg-7 | | 1.0.7+dfsg-7 | 1.0.7+dfsg-7 | 1.0.7+dfsg-7 | 1.0.7 | analytical-biochemistry |
| macromoleculebuilder (PTS, VCS, UP) |
4.0.0+dfsg-2 | 4.0.0+dfsg-4 | 4.0.0+dfsg-4 | | 4.0.0+dfsg-3.1build1 | 4.0.0+dfsg-4build1 | 4.0.0+dfsg-4build1 | 4.0.0 | molecular-modelling |
| madness (PTS, VCS, UP) |
0.10.1+git20200818.eee5fd9f-3 | 0.10.1+git20200818.eee5fd9f-3 | 0.10.1+git20200818.eee5fd9f-3 | | 0.10.1+git20200818.eee5fd9f-3 | 0.10.1+git20200818.eee5fd9f-3 | 0.10.1+git20200818.eee5fd9f-3 | | development |
| massxpert (PTS, VCS, UP) |
7.0.0-2 | | | | | | | 5.8.2 | analytical-biochemistry |
| massxpert2 (PTS, VCS, UP) |
| 8.5.0-1 | 8.5.0-1 | | 8.3.0-1build2 | 8.5.0-1 | 8.5.0-1 | | analytical-biochemistry |
| minexpert2 (PTS, VCS, UP) |
8.6.3-1 | 9.6.0-1 | 9.6.0-1 | | | 9.6.0-1 | 9.6.0-1 | | analytical-biochemistry |
| mmtf-java (PTS, VCS, UP) |
1.0.11-1 | 1.0.11-1 | 1.0.11-1 | | 1.0.11-1 | 1.0.11-1 | 1.0.11-1 | 1.0.11 | crystallography |
| molds (PTS, VCS, UP) |
0.3.1-1 | | 0.3.1-1 | | | | | | semiempirical |
| molmodel (PTS, VCS, UP) |
3.1.0-2 | 3.1.0-4.1 | 3.1.0-4.1 | | 3.1.0-4.1build2 | 3.1.0-4.1build3 | 3.1.0-4.1build3 | 3.1.0 | development |
| mopac (PTS, VCS, UP) |
22.0.6+dfsg-1 | 22.1.1-2 | 22.1.1-2 | | 22.0.6+dfsg-1 | 22.0.6+dfsg-1 | 22.0.6+dfsg-1 | 22.1.1 | semiempirical |
| mopac7 (PTS, VCS, UP) |
1.15-6 | 1.15-7 | 1.15-7 | | 1.15-6ubuntu4 | 1.15-7 | 1.15-7 | 1.15 | semiempirical |
| mpi-defaults (PTS, VCS, UP) |
1.14 | 1.17 | 1.17 | | 1.15build1 | 1.17 | 1.17 | | development |
| mpqc (PTS, VCS, UP) |
2.3.1-22 | | 2.3.1-22 | | 2.3.1-22build2 | 2.3.1-22build2 | 2.3.1-22build2 | 2.3.1 | molecular-abinitio development |
| nwchem (PTS, VCS, UP) |
7.0.2-4 | 7.2.2-2 | 7.2.3-4 | | 7.2.2-1build3 | 7.2.2-2build1 | 7.2.2-2build1 | 7.2.3 | molecular-abinitio periodic-abinitio molecular-dynamics |
| openbabel (PTS, VCS, UP) |
3.1.1+dfsg-9 | 3.1.1+dfsg-11 | 3.1.1+dfsg-11 | | 3.1.1+dfsg-9ubuntu5 | 3.1.1+dfsg-9ubuntu5 | 3.1.1+dfsg-11ubuntu1 | 3.1.1 | cheminformatics |
| openchemlib (PTS, VCS, UP) |
2023.1.1+dfsg-1 | 2023.1.1+dfsg-1 | 2023.1.1+dfsg-1 | | 2023.1.1+dfsg-1 | 2023.1.1+dfsg-1 | 2023.1.1+dfsg-1 | 2024.11.0 | cheminformatics |
| openmm (PTS, VCS, UP) |
7.7.0+dfsg-9 | 8.1.2+dfsg-1 | 8.1.2+dfsg-1 | | 8.0.0+dfsg-6.1ubuntu2 | 8.1.1+dfsg-1 | 8.1.1+dfsg-1 | 8.2.0~beta | development |
| openmolcas (PTS, VCS, UP) |
22.10-1 | | 23.10-1 | | 23.10-1build2 | 23.10-1build2 | 23.10-1build2 | | molecular-abinitio |
| openms (PTS, VCS, UP) |
2.6.0+cleaned1-3 | 2.6.0+cleaned1-4 | 2.6.0+cleaned1-4 | | 2.6.0+cleaned1-4build4 | 2.6.0+cleaned1-4build4 | 2.6.0+cleaned1-4build4 | 2.4.0-src | analytical-biochemistry |
| openstructure (PTS, VCS, UP) |
2.3.1-9 | 2.5.0-3 | 2.5.0-3 | | 2.5.0-1ubuntu5 | 2.5.0-3build1 | 2.5.0-3build1 | 2.9.0 | molecular-modelling |
| opsin (PTS, VCS, UP) |
2.7.0-2 | 2.8.0-1 | 2.8.0-1 | | 2.8.0-1 | 2.8.0-1 | 2.8.0-1 | 2.8.0 | cheminformatics |
| oscar4 (PTS, VCS, UP) |
5.2.0+dfsg-2 | 5.2.0+dfsg-2 | 5.2.0+dfsg-2 | | 5.2.0+dfsg-2 | 5.2.0+dfsg-2 | 5.2.0+dfsg-2 | 5.2.0 | cheminformatics |
| osra (PTS, VCS, UP) |
2.1.3-3 | 2.1.3-3 | 2.1.3-3 | | 2.1.3-3build3 | 2.1.3-3build4 | 2.1.3-3build4 | 2.1.3 | view-edit-2d cheminformatics |
| parmed (PTS, VCS, UP) |
3.4.3+dfsg-1 | 4.2.2+dfsg-3 | 4.2.2+dfsg-3 | | 4.2.2+dfsg-3build1 | 4.2.2+dfsg-3build1 | 4.2.2+dfsg-3build1 | 4.3.0 | molecular-dynamics |
| pdb-tools (PTS, VCS, UP) |
2.5.0-2 | 2.5.1-2 | 2.5.1-2 | | 2.5.1-1 | 2.5.1-1 | 2.5.1-1 | 2.5.1 | crystallography |
| phonopy (PTS, VCS, UP) |
2.17.1-1 | 2.23.1-1 | 2.23.1-1 | | 2.21.2-1build1 | 2.23.1-1 | 2.23.1-1 | 2.29.1 | crystallography |
| prody (PTS, VCS, UP) |
2.3.1+dfsg-3 | | 2.4.1+dfsg-2 | | | | | 2.5.0rc0 | molecular-dynamics |
| promod3 (PTS, VCS, UP) |
3.2.1+ds-6 | | 3.4.0+ds-1 | | 3.4.0+ds-1 | 3.4.0+ds-1 | 3.4.0+ds-1 | | molecular-modelling |
| psi4 (PTS, VCS, UP) |
1.3.2+dfsg-5 | | 1.3.2+dfsg-5 | | 1.3.2+dfsg-5build3 | 1.3.2+dfsg-5build3 | 1.3.2+dfsg-5build3 | 1.9.1 | molecular-abinitio |
| psicode (PTS, VCS, UP) |
3.4.0-6 | | 3.4.0-6 | | 3.4.0-6ubuntu1 | 3.4.0-6ubuntu1 | 3.4.0-6ubuntu1 | 3.4.0 | development molecular-abinitio |
| pycifrw (PTS, VCS, UP) |
4.4.4-3 | 4.4.6-3 | 4.4.6-3 | | 4.4.6-2build1 | 4.4.6-3 | 4.4.6-3 | 4.4.6 | input-generation-output-processing |
| pymol (PTS, VCS, UP) |
2.5.0+dfsg-1 | 3.0.0+dfsg-1 | 3.0.0+dfsg-1 | | 2.5.0+dfsg-1build6 | 3.0.0+dfsg-1 | 3.0.0+dfsg-1 | 3.0.0 | molecular-modelling |
| python-ase (PTS, VCS, UP) |
3.22.1-3 | 3.23.0-1 | 3.23.0-1 | | 3.22.1-4 | 3.23.0-1 | 3.23.0-1 | 3.23.0 | input-generation-output-processing |
| python-fabio (PTS, VCS, UP) |
0.14.0+dfsg-2 | 2024.4.0-2 | 2024.4.0-2 | 2023.6.0-3~bpo12+1 | 2023.6.0-3.1build1 | 2024.4.0-2 | 2024.4.0-2 | 2024.9.0 | crystallography |
| python-pymzml (PTS, VCS, UP) |
2.5.2+repack1-1 | 2.5.10+repack1-1 | 2.5.10+repack1-1 | | 2.5.2+repack1-1 | 2.5.10+repack1-1 | 2.5.10+repack1-1 | 2.5.10 | analytical-biochemistry |
| qutemol (PTS, VCS, UP) |
0.4.1~cvs20081111-15 | 0.4.1~cvs20081111-15 | 0.4.1~cvs20081111-15 | | 0.4.1~cvs20081111-15build2 | 0.4.1~cvs20081111-15build2 | 0.4.1~cvs20081111-15build2 | 0.4 | visualisation |
| rasmol (PTS, VCS, UP) |
2.7.6.0-3 | 2.7.6.0-3 | 2.7.6.0-3 | | 2.7.6.0-3build3 | 2.7.6.0-3build3 | 2.7.6.0-3build3 | 2.7.6.0 | visualisation |
| raster3d (PTS, VCS, UP) |
3.0-7-2 | 3.0-7-2 | 3.0-7-2 | | 3.0-7-2build1 | 3.0-7-2build1 | 3.0-7-2build1 | 3.0-7 | visualisation |
| r-cran-maldiquant (PTS, VCS, UP) |
1.22-1 | 1.22.3-1 | 1.22.3-1 | | 1.22.2-1 | 1.22.2-1 | 1.22.2-1 | 1.22.3 | analytical-biochemistry |
| r-cran-maldiquantforeign (PTS, VCS, UP) |
0.13-1 | 0.14.1-1 | 0.14.1-1 | | 0.14.1-1 | 0.14.1-1 | 0.14.1-1 | 0.14.1 | analytical-biochemistry |
| r-cran-mixtools (PTS, VCS, UP) |
2.0.0-1 | 2.0.0-1 | 2.0.0-1 | | 2.0.0-1 | 2.0.0-1 | 2.0.0-1 | 2.0.0 | analytical-biochemistry |
| r-cran-readbrukerflexdata (PTS, VCS, UP) |
1.9.0-1 | 1.9.3-1 | 1.9.3-1 | | 1.9.2-1 | 1.9.2-1 | 1.9.2-1 | 1.9.3 | analytical-biochemistry |
| r-cran-readmzxmldata (PTS, VCS, UP) |
2.8.2-1 | 2.8.3-1 | 2.8.3-1 | | 2.8.3-1 | 2.8.3-1 | 2.8.3-1 | 2.8.3 | analytical-biochemistry |
| rdkit (PTS, VCS, UP) |
202209.3-1 | 202309.3-5 | 202309.3-7 | | 202309.3-3build2 | 202309.3-4 | 202309.3-4 | 202409.2 | cheminformatics |
| r-other-amsmercury (PTS, VCS, UP) |
1.3.0-4 | 1.3.0-4 | 1.3.0-4 | | 1.3.0-4 | 1.3.0-4 | 1.3.0-4 | 0.No-Site | analytical-biochemistry |
| r-other-curvefdp (PTS, VCS, UP) |
2.0-6 | 2.0-6 | 2.0-6 | | 2.0-6build1 | 2.0-6build1 | 2.0-6build1 | 2.0 | analytical-biochemistry |
| r-other-iwrlars (PTS, VCS, UP) |
0.9-5-4 | 0.9-5-4 | 0.9-5-4 | | 0.9-5-4build1 | 0.9-5-4build1 | 0.9-5-4build1 | 0.No-Site | analytical-biochemistry |
| r-other-nitpick (PTS, VCS, UP) |
2.0-7 | 2.0-7 | 2.0-7 | | 2.0-7build1 | 2.0-7build1 | 2.0-7build1 | 0.No-Site | analytical-biochemistry |
| scalapack (PTS, VCS, UP) |
2.2.1-2 | 2.2.1-5 | 2.2.1-5 | | 2.2.1-3.1ubuntu1 | 2.2.1-3.1ubuntu2 | 2.2.1-3.1ubuntu2 | 2.2.1 | development |
| shelxle (PTS, VCS, UP) |
1.0.1472-1 | 1.0.1552-1 | 1.0.1552-1 | | 1.0.1552-1build2 | 1.0.1552-1build2 | 1.0.1552-1build2 | 1.0.1695 | crystallography visualisation |
| smiles-scripts (PTS, VCS, UP) |
0.2.0+dfsg1-4 | 0.2.0+dfsg1-6 | 0.2.0+dfsg1-6 | | 0.2.0+dfsg1-5 | 0.2.0+dfsg1-6 | 0.2.0+dfsg1-6 | 0.2.0 | cheminformatics |
| spglib (PTS, VCS, UP) |
2.0.2-1 | 2.5.0-1 | 2.5.0-1 | | 2.3.1-1ubuntu2 | 2.4.0-1ubuntu1 | 2.4.0-1ubuntu1 | 2.5.0 | development |
| tandem-mass (PTS, VCS, UP) |
201702011-1 | 201702011-1 | 201702011-1 | | 201702011-1build1 | 201702011-1build1 | 201702011-1build1 | 2017.02.01.4.zip | analytical-biochemistry |
| tiledarray (PTS, VCS, UP) |
| | 1.0.0-1 | | 0.6.0-5.2 | 0.6.0-5.2 | 0.6.0-5.2 | | development |
| toppic (PTS, VCS, UP) |
1.5.3+dfsg1-1 | 1.5.3+dfsg1-1 | 1.5.3+dfsg1-1 | | 1.5.3+dfsg1-1build3 | 1.5.3+dfsg1-1build3 | 1.5.3+dfsg1-1build3 | 1.7.8 | analytical-biochemistry |
| travis (PTS, VCS, UP) |
220729-1 | 220729-1 | 220729-1 | | 220729-1 | 220729-1 | 220729-1 | 220729 | input-generation-output-processing |
| votca (PTS, VCS, UP) |
2022.1-1 | 2024.1-1 | 2024.1-1 | | 2023-1build2 | 2024.1-1 | 2024.1-1 | 2024.2 | molecular-dynamics |
| v-sim (PTS, VCS, UP) |
3.7.2-9 | | 3.7.2-9 | | 3.7.2-9build3 | 3.7.2-9build3 | 3.7.2-9build3 | | visualisation |
| wannier90 (PTS, VCS, UP) |
3.1.0+ds-7 | | 3.1.0+ds-10 | | | 3.1.0+ds-8ubuntu1 | 3.1.0+ds-8ubuntu1 | 3.1.0 | periodic-abinitio |
| xbs (PTS, VCS, UP) |
0-11 | 0-12 | 0-12 | | 0-11 | 0-12 | 0-12 | | visualisation |
| xcrysden (PTS, VCS, UP) |
1.6.2-4 | 1.6.2-4 | 1.6.2-4 | | 1.6.2-4 | 1.6.2-4 | 1.6.2-4 | 1.6.3~rc2 | crystallography input-generation-output-processing visualisation |
| xdrawchem (PTS, VCS, UP) |
1.11.0-4 | 1.11.1-1 | 1.11.1-1 | | 1.11.0-4build2 | 1.11.1-1 | 1.11.1-1 | | view-edit-2d |
| xmakemol (PTS, VCS, UP) |
5.16-10 | | 5.16-10 | | 5.16-10build3 | 5.16-10build3 | 5.16-10build3 | 5.16 | visualisation |
| xtb (PTS, VCS, UP) |
6.5.1-3 | 6.7.0-1 | 6.7.0-1 | | 6.6.1-1 | 6.7.0-1 | 6.7.0-1 | 6.7.1 | semiempirical |
|