Package: openbabel (3.1.1+dfsg-6)
Links for openbabel
Debian Resources:
Download Source Package openbabel:
- [openbabel_3.1.1+dfsg-6.dsc]
- [openbabel_3.1.1+dfsg.orig.tar.xz]
- [openbabel_3.1.1+dfsg-6.debian.tar.xz]
Maintainers:
- Debichem Team (QA Page, Mail Archive)
- Michael Banck (QA Page)
- Daniel Leidert (QA Page)
- Andrius Merkys (QA Page)
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
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- dep: libgcc-s1 (>= 3.0)
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Download openbabel
Architecture | Package Size | Installed Size | Files |
---|---|---|---|
s390x | 122.8 kB | 562.0 kB | [list of files] |