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
software.
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 |