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Open Babel Tools, version 2.3.2
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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
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