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obprop(1) General Commands Manual (urm) 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 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.
July 4, 2008 Open Babel 2.2