obchiral(1) [debian man page]
obchiral(1) User's Reference Manual obchiral(1) NAME
obchiral -- print molecular chirality information SYNOPSIS
obchiral filename DESCRIPTION
The obchiral program is a tool to print the chirality information for all molecules in a file. It also serves as example code for using the Open Babel library (libopenbabel). EXAMPLES
obchiral pyridines.sdf SEE ALSO
babel(1), obfit(1), obgrep(1), obprop(1), obrotate(1). The web pages for Open Babel can be found at: <http://openbabel.org/> AUTHORS
The obchiral program was written by Nick England 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) 2005 Nick England. Some portions Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc. Some portions Copyright (C) 2001-2007 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
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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