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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