obprop(1) User's Reference Manual obprop(1)NAMEobprop — print standard molecular properties
SYNOPSISobprop 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
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
EXAMPLESobprop pyridines.sdf
SEE ALSObabel(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 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
