Package openbabel

Chemistry software file format converter

Open Babel is a free, open-source version of the Babel chemistry file
translation program. Open Babel is a project designed to pick up where
Babel left off, as a cross-platform program and library designed to
interconvert between many file formats used in molecular modeling,
computational chemistry, and many related areas.

This package contains the command-line utility, which is intended to
be used as a replacement for the original babel program, to translate
between various chemical file formats as well as a wide variety of
utilities to foster development of other open source scientific

Version: 3.1.1

See also: openbabel-gui.

General Commands

obabel a converter for chemistry and molecular modeling data files
obchiral print molecular chirality information
obconformer generate conformer coordinates
obdistgen generate rough 3D coordinates for SMILES (or other 0D files)
obenergy calculate the energy for a molecule
obfit superimpose two molecules based on a pattern
obgen generate 3D coordinates for a molecule
obgrep an advanced molecular search program using SMARTS
obminimize optimize the geometry, minimize the energy for a molecule
obprobe create electrostatic probe grid
obprop print standard molecular properties
obrms Calculate the heavy-atom RMSD between two chemically identical structures
obrotamer generate conformer/rotamer coordinates
obrotate batch-rotate dihedral angles matching SMARTS patterns
obspectrophore SPECTROPHORE calculator
obsym detect 3D point group symmetry
obtautomer enumerate tautomer SMILES and canonical tautomer SMILES
obthermo extract the thermochemistry for a molecule
roundtrip a comparison program for testing roundtrip conversion