Skip to content

Latest commit

 

History

History

tools

Folders and files

NameName
Last commit message
Last commit date

parent directory

..
CMakeLists.txt
CMakeLists.txt
 
 
README
README
 
 
babel.cpp
babel.cpp
 
 
getopt.c
getopt.c
 
 
getopt.h
getopt.h
 
 
obabel.cpp
obabel.cpp
 
 
obchiral.cpp
obchiral.cpp
 
 
obconformer.cpp
obconformer.cpp
 
 
obdistgen.cpp
obdistgen.cpp
 
 
obdoc.cpp
obdoc.cpp
 
 
obenergy.cpp
obenergy.cpp
 
 
obfit.cpp
obfit.cpp
 
 
obfragment.cpp
obfragment.cpp
 
 
obgen.cpp
obgen.cpp
 
 
obgrep.cpp
obgrep.cpp
 
 
obminimize.cpp
obminimize.cpp
 
 
obmm.cpp
obmm.cpp
 
 
obprobe.cpp
obprobe.cpp
 
 
obprop.cpp
obprop.cpp
 
 
obrms.cpp
obrms.cpp
 
 
obrotamer.cpp
obrotamer.cpp
 
 
obrotate.cpp
obrotate.cpp
 
 
obseq.cpp
obseq.cpp
 
 
obspectrophore.cpp
obspectrophore.cpp
 
 
obsym.cpp
obsym.cpp
 
 
obtautomer.cpp
obtautomer.cpp
 
 
obthermo.cpp
obthermo.cpp
 
 
obxyz.cpp
obxyz.cpp
 
 
svgdepict.cpp
svgdepict.cpp
 
 

README

Open Babel Tools, version 2.3.2
-----------------------

This directory contains a selection of ready-to-use tools for a
variety of tasks in molecular modeling, cheminformatics, and related
areas. Most are designed as command-line utilies for any operating
system.

* obabel      Interconvert file formats; molecule manipulation, filtering, etc.
* babel       Deprecated version of obabel
* obchiral    Lists chiral centers in a molecule
* obenergy    Forcefield calculation of the energy for a molecule
* obminimize  Forcefield minimization of the energy of a molecule
* obconformer Forcefield Monte Carlo conformer search
* obprobe     Calculate grid of energy of a probe atom around a molecule
* obfit       Superimpose two molecules based on a SMARTS pattern  
* obrms       Returns the rms between two chemically identical structures
* obgen       Developmental tool to generate 3D coordinates for SMILES
* obgrep      Chemical searching using SMARTS patterns
* obprop      Generate lists of properties for molecular files
* obrotamer   Generate random rotamer/conformer coordinates
* obrotate    Rotate dihedral angles defined by particular SMARTS patterns
* obspectrophore Generate spectrophores
* obthermo    Extract thermochemistry data from quantum chemistry calculations