Package: openbabel (3.1.1+dfsg-11 and others)

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Homepage [openbabel.org]

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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

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

Other Packages Related to openbabel

depends

recommends

suggests

enhances

dep: libc6 (>= 2.34) [m68k, x32]

GNU C Library: Shared libraries
also a virtual package provided by libc6-udeb

dep: libc6 (>= 2.38) [not alpha, ia64, m68k, sh4, x32]

dep: libc6 (>= 2.40) [sh4]
dep: libc6.1 (>= 2.36) [ia64]

GNU C Library: Shared libraries
also a virtual package provided by libc6.1-udeb

dep: libc6.1 (>= 2.38) [alpha]
dep: libgcc-s1 (>= 3.0) [not armel, armhf, hppa, ia64, m68k, sh4]

GCC support library

dep: libgcc-s1 (>= 3.3.4) [sh4]

dep: libgcc-s1 (>= 3.5) [armel, armhf]

dep: libgcc-s1 (>= 4.2) [ia64]
dep: libgcc-s2 (>= 4.2.1) [m68k]

GCC support library
dep: libgcc-s4 (>= 4.1.1) [hppa]

GCC support library
dep: libopenbabel7 (>= 3.1.1+dfsg)

Chemical toolbox library
dep: libstdc++6 (>= 11) [ia64]

GNU Standard C++ Library v3

dep: libstdc++6 (>= 13.1) [not ia64]
dep: libunwind8 [ia64]

library to determine the call-chain of a program - runtime

Download openbabel

Download for all available architectures
Architecture	Version	Package Size	Installed Size	Files
alpha (unofficial port)	3.1.1+dfsg-11	125.6 kB	1,452.0 kB	[list of files]
amd64	3.1.1+dfsg-11+b1	125.6 kB	628.0 kB	[list of files]
arm64	3.1.1+dfsg-11+b1	117.3 kB	1,389.0 kB	[list of files]
armel	3.1.1+dfsg-11+b1	118.7 kB	502.0 kB	[list of files]
armhf	3.1.1+dfsg-11+b1	119.0 kB	466.0 kB	[list of files]
hppa (unofficial port)	3.1.1+dfsg-11+b1	129.1 kB	561.0 kB	[list of files]
i386	3.1.1+dfsg-11+b1	128.1 kB	613.0 kB	[list of files]
ia64 (unofficial port)	3.1.1+dfsg-9	136.3 kB	731.0 kB	[list of files]
m68k (unofficial port)	3.1.1+dfsg-9+b1	131.6 kB	573.0 kB	[list of files]
mips64el	3.1.1+dfsg-11+b1	122.1 kB	1,408.0 kB	[list of files]
ppc64 (unofficial port)	3.1.1+dfsg-11+b1	123.3 kB	1,471.0 kB	[list of files]
ppc64el	3.1.1+dfsg-11+b1	124.3 kB	1,453.0 kB	[list of files]
riscv64	3.1.1+dfsg-11+b1	122.7 kB	509.0 kB	[list of files]
s390x	3.1.1+dfsg-11+b1	123.2 kB	556.0 kB	[list of files]
sh4 (unofficial port)	3.1.1+dfsg-11	141.5 kB	1,368.0 kB	[list of files]
sparc64 (unofficial port)	3.1.1+dfsg-11+b1	120.5 kB	19,659.0 kB	[list of files]
x32 (unofficial port)	3.1.1+dfsg-9+b1	122.7 kB	590.0 kB	[list of files]