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[ Source: openbabel  ]

Paketti: openbabel (3.1.1+dfsg-11 ja muut)

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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

Tagit: Field: Chemistry, Implemented in: C++, User Interface: interface::commandline, role::program, Scope: Utility, Purpose: Data Conversion

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Imurointi kaikille saataville arkkitehtuureille
Arkkitehtuuri Versio Paketin koko Koko asennettuna Tiedostot
alpha (epävirallinen siirros) 3.1.1+dfsg-11 125.6 kt1,452.0 kt [tiedostoluettelo]
amd64 3.1.1+dfsg-11+b1 125.6 kt628.0 kt [tiedostoluettelo]
arm64 3.1.1+dfsg-11+b1 117.3 kt1,389.0 kt [tiedostoluettelo]
armel 3.1.1+dfsg-11+b1 118.7 kt502.0 kt [tiedostoluettelo]
armhf 3.1.1+dfsg-11+b1 119.0 kt466.0 kt [tiedostoluettelo]
hppa (epävirallinen siirros) 3.1.1+dfsg-11+b1 129.1 kt561.0 kt [tiedostoluettelo]
i386 3.1.1+dfsg-11+b1 128.1 kt613.0 kt [tiedostoluettelo]
ia64 (epävirallinen siirros) 3.1.1+dfsg-9 136.3 kt731.0 kt [tiedostoluettelo]
m68k (epävirallinen siirros) 3.1.1+dfsg-9+b1 131.6 kt573.0 kt [tiedostoluettelo]
mips64el 3.1.1+dfsg-11+b1 122.1 kt1,408.0 kt [tiedostoluettelo]
ppc64 (epävirallinen siirros) 3.1.1+dfsg-11+b1 123.3 kt1,471.0 kt [tiedostoluettelo]
ppc64el 3.1.1+dfsg-11+b1 124.3 kt1,453.0 kt [tiedostoluettelo]
riscv64 3.1.1+dfsg-11+b1 122.7 kt509.0 kt [tiedostoluettelo]
s390x 3.1.1+dfsg-11+b1 123.2 kt556.0 kt [tiedostoluettelo]
sh4 (epävirallinen siirros) 3.1.1+dfsg-11 141.5 kt1,368.0 kt [tiedostoluettelo]
sparc64 (epävirallinen siirros) 3.1.1+dfsg-11+b1 120.5 kt19,659.0 kt [tiedostoluettelo]
x32 (epävirallinen siirros) 3.1.1+dfsg-9+b1 122.7 kt590.0 kt [tiedostoluettelo]