debian man page for obprop

Query: obprop

OS: debian

Section: 1

Format: Original Unix Latex Style Formatted with HTML and a Horizontal Scroll Bar

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
Related Man Pages
babel(1) - debian
obfit(1) - debian
obgrep(1) - debian
obrotate(1) - debian
yabause-qt(1) - debian
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