roundtrip

How To Install Roundtrip On Debian, Ubuntu, Arch, Kali, Fedora And Raspbian?

How To Install Roundtrip On Debian, Ubuntu, Arch, Kali, Fedora And Raspbian?

roundtrip

Chemical toolbox utilities (cli)

Maintainer: Debichem Team



Section: science

Install roundtrip

  • Debian apt-get install openbabel Click to copy
  • Ubuntu apt-get install openbabel Click to copy
  • Arch Linux pacman -S openbabel Click to copy
  • Kali Linux apt-get install openbabel Click to copy
  • Fedora dnf install openbabel Click to copy
  • Raspbian apt-get install openbabel Click to copy

openbabel

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: * 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 * 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

Install the latest version of roundtrip in Debian, Ubuntu, Arch, Kali, Fedora and Raspbian from terminal. To install the roundtrip just copy the above command for your OS and run into terminal. After you run the command it will grab the latest version of roundtrip from the respository and install it in your computer/server.