Paket: openbabel (3.1.1+dfsg-11 und andere)
Links für openbabel
Debian-Ressourcen:
Quellcode-Paket openbabel herunterladen:
- [openbabel_3.1.1+dfsg-11.dsc]
- [openbabel_3.1.1+dfsg.orig.tar.xz]
- [openbabel_3.1.1+dfsg-11.debian.tar.xz]
Betreuer:
- Debichem Team (QS-Seite, E-Mail-Archiv)
- Michael Banck (QS-Seite)
- Daniel Leidert (QS-Seite)
- Andrius Merkys (QS-Seite)
Externe Ressourcen:
- Homepage [openbabel.org]
Ähnliche Pakete:
Chemical toolbox utilities (cli)
Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It allows one to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas. Features include:
* Hydrogen addition and deletion * Support for Molecular Mechanics * Support for SMARTS molecular matching syntax * Automatic feature perception (rings, bonds, hybridization, aromaticity) * Flexible atom typer and perception of multiple bonds from atomic coordinates * Gasteiger-Marsili partial charge calculation
File formats Open Babel supports include PDB, XYZ, CIF, CML, SMILES, MDL Molfile, ChemDraw, Gaussian, GAMESS, MOPAC and MPQC.
This package includes the following utilities:
* obabel: Convert between various chemical file formats * obenergy: Calculate the energy for a molecule * obminimize: Optimize the geometry, minimize the energy for a molecule * obgrep: Molecular search program using SMARTS pattern * obgen: Generate 3D coordinates for a molecule * obprop: Print standard molecular properties * obfit: Superimpose two molecules based on a pattern * obrotamer: Generate conformer/rotamer coordinates * obconformer: Generate low-energy conformers * obchiral: Print molecular chirality information * obrotate: Rotate dihedral angle of molecules in batch mode * obprobe: Create electrostatic probe grid
Andere Pakete mit Bezug zu openbabel
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- dep: libc6 (>= 2.38)
- GNU-C-Bibliothek: Laufzeitbibliotheken
auch ein virtuelles Paket, bereitgestellt durch libc6-udeb
-
- dep: libgcc-s1 (>= 3.0) [nicht armel, armhf]
- GCC Support-Bibliothek
- dep: libgcc-s1 (>= 3.5) [armel, armhf]
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- dep: libopenbabel7 (>= 3.1.1+dfsg)
- Chemical toolbox library
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- dep: libstdc++6 (>= 13.1)
- GNU-Implementierung der Standard-C++-Bibliothek (Version 3)
openbabel herunterladen
Architektur | Version | Paketgröße | Größe (installiert) | Dateien |
---|---|---|---|---|
amd64 | 3.1.1+dfsg-11+b1 | 125,6 kB | 628,0 kB | [Liste der Dateien] |
arm64 | 3.1.1+dfsg-11+b1 | 117,3 kB | 1.389,0 kB | [Liste der Dateien] |
armel | 3.1.1+dfsg-11+b1 | 118,7 kB | 502,0 kB | [Liste der Dateien] |
armhf | 3.1.1+dfsg-11+b1 | 119,0 kB | 466,0 kB | [Liste der Dateien] |
i386 | 3.1.1+dfsg-11+b1 | 128,1 kB | 613,0 kB | [Liste der Dateien] |
mips64el | 3.1.1+dfsg-11+b1 | 122,1 kB | 1.408,0 kB | [Liste der Dateien] |
ppc64el | 3.1.1+dfsg-11+b1 | 124,3 kB | 1.453,0 kB | [Liste der Dateien] |
riscv64 | 3.1.1+dfsg-11+b1 | 122,7 kB | 509,0 kB | [Liste der Dateien] |
s390x | 3.1.1+dfsg-11+b1 | 123,2 kB | 556,0 kB | [Liste der Dateien] |