Package: openbabel (3.0.0+dfsg-3ubuntu3)
Links for openbabel
Trisquel Resources:
Download Source Package openbabel:
- [openbabel_3.0.0+dfsg-3ubuntu3.dsc]
- [openbabel_3.0.0+dfsg.orig.tar.xz]
- [openbabel_3.0.0+dfsg-3ubuntu3.debian.tar.xz]
Maintainer:
Original Maintainers:
- Debichem Team (Mail Archive)
- Michael Banck
- Daniel Leidert
- Andrius Merkys
External Resources:
- Homepage [openbabel.sourceforge.net]
Similar packages:
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
Other Packages Related to openbabel
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- dep: libc6 (>= 2.14) [amd64]
- GNU C Library: Shared libraries
also a virtual package provided by libc6-udeb
- dep: libc6 (>= 2.7) [armhf]
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- dep: libgcc-s1 (>= 3.0) [amd64]
- GCC support library
- dep: libgcc-s1 (>= 3.5) [armhf]
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- dep: libopenbabel6 (>= 3.0.0+dfsg)
- Chemical toolbox library
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- dep: libstdc++6 (>= 5.2)
- GNU Standard C++ Library v3
Download openbabel
Architecture | Package Size | Installed Size | Files |
---|---|---|---|
amd64 | 124.2 kB | 666 kB | [list of files] |
armhf | 113.5 kB | 459 kB | [list of files] |