openbabel - Chemical toolbox utilities (cli)

Distribution: Ubuntu 12.04 LTS (Precise Pangolin)
Repository: Ubuntu Universe amd64
Package name: openbabel
Package version: 2.3.0+dfsg
Package release: 3ubuntu3
Package architecture: amd64
Package type: deb
Installed size: 430 B
Download size: 120.82 KB
Official Mirror:
Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It allows 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: * babel: 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 * obprop: Print standard molecular properties * obfit: Superimpose two molecules based on a pattern * obrotamer: Generate conformer/rotamer coordinates * obchiral: Print molecular chirality information * obrotate: Rotate dihedral angle of molecules in batch mode *



    Source package: openbabel

    Install Howto

    1. Update the package index:
      # sudo apt-get update
    2. Install openbabel deb package:
      # sudo apt-get install openbabel


    • /usr/bin/babel
    • /usr/bin/obabel
    • /usr/bin/obchiral
    • /usr/bin/obconformer
    • /usr/bin/obenergy
    • /usr/bin/obfit
    • /usr/bin/obgen
    • /usr/bin/obgrep
    • /usr/bin/obminimize
    • /usr/bin/obprobe
    • /usr/bin/obprop
    • /usr/bin/obrotamer
    • /usr/bin/obrotate
    • /usr/bin/obspectrophore
    • /usr/bin/roundtrip
    • /usr/share/doc/openbabel/FAQ.html
    • /usr/share/doc/openbabel/README.dioxin.pov
    • /usr/share/doc/openbabel/README.povray.gz
    • /usr/share/doc/openbabel/TODO.Debian
    • /usr/share/doc/openbabel/changelog.Debian.gz
    • /usr/share/doc/openbabel/copyright
    • /usr/share/doc/openbabel/examples/dioxin.mol2
    • /usr/share/man/man1/babel.1.gz
    • /usr/share/man/man1/obabel.1.gz
    • /usr/share/man/man1/obchiral.1.gz
    • /usr/share/man/man1/obconformer.1.gz
    • /usr/share/man/man1/obenergy.1.gz
    • /usr/share/man/man1/obfit.1.gz
    • /usr/share/man/man1/obgen.1.gz
    • /usr/share/man/man1/obgrep.1.gz
    • /usr/share/man/man1/obminimize.1.gz
    • /usr/share/man/man1/obprobe.1.gz
    • /usr/share/man/man1/obprop.1.gz
    • /usr/share/man/man1/obrotamer.1.gz
    • /usr/share/man/man1/obrotate.1.gz
    • /usr/share/man/man1/roundtrip.1.gz
    • /usr/share/povray/include/