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Avogadro 0.8.0 (Default branch)
05-19-2008
Avogadro is an advanced molecular editor designedfor cross- platform use in computationalchemistry, molecular modeling, bioinformatics,materials science, and related areas. It offers aflexible rendering engine and a powerful pluginarchitecture.License: GNU General Public License (GPL)Changes:|
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obprop(1) User's Reference Manual obprop(1) NAME
obprop -- print standard molecular properties SYNOPSIS
obprop filename DESCRIPTION
The obprop program is a tool to print a set of standard molecular properties for all molecules in a file. It also serves as example code for using the Open Babel library (libopenbabel). Output format includes: name [Name] formula [Formula] mol_weight [Molecular Weight] exact_mass [Isotopic Mass] canonical_SMILES [String] num_atoms [Number] num_bonds [Number] num_residues [Number] sequence [Residue Sequence] num_rings [Number of Rings (by SSSR)] logP [Number (octanol-water partition)] PSA [Number (topological polar surface area)] MR [Number (molar refractivity)] $$$ The "$$$" is the separator between multiple molecular entries in a file EXAMPLES
obprop pyridines.sdf SEE ALSO
babel(1), obchiral(1), obfit(1), obgrep(1), obrotate(1). The web pages for Open Babel can be found at: <http://openbabel.org/> AUTHORS
The obprop program was contributed by Fabien Fontaine Open Babel is developed by a cast of many, including currrent maintainers Geoff Hutchison, Chris Morley, Michael Banck, and innumerable oth- ers who have contributed fixes and additions. For more contributors to Open Babel, see <http://openbabel.org/wiki/THANKS> COPYRIGHT
Copyright (C) 2003 by Fabien Fontaine Some portions Copyright (C) 2004-2007 by Geoffrey R. Hutchison and other contributors. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation version 2 of the License. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABIL- ITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. Open Babel 2.2 July 4, 2008 Open Babel 2.2