Package openbabel

Chemistry software file format converter

http://openbabel.org/

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
software.

General Commands
Command Description
babel a converter for chemistry and molecular modeling data files
obchiral print molecular chirality information
obconformer generate conformer coordinates
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
obgui Open Babel graphical user interface
obminimize optimize the geometry, minimize the energy for a molecule
obprobe create electrostatic probe grid
obprop print standard molecular properties
obrotamer generate conformer/rotamer coordinates
obrotate batch-rotate dihedral angles matching SMARTS patterns
obspectrophore SPECTROPHORE calculator
roundtrip a comparison program for testing roundtrip conversion