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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 proper-
     ties for all molecules in a file. It also serves as example code for us-
     ing 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 others who
     have contributed fixes and	additions.  For	more contributors to Open Ba-
     bel, 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 Li-
     cense for more details.

Open Babel 2.2			 July 4, 2008			Open Babel 2.2

NAME | SYNOPSIS | DESCRIPTION | EXAMPLES | SEE ALSO | AUTHORS | COPYRIGHT

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