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obprop

BSD mandoc

NAME

obprop - print standard molecular properties

SYNOPSIS

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 An Fabien Fontaine

An -nosplit Open Babel is developed by a cast of many, including currrent maintainers An Geoff Hutchison , An Chris Morley , An Michael Banck , and innumerable others 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 MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.