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
obabel(1), obchiral(1), obfit(1), obgrep(1), obrotate(1).
The web pages for Open Babel can be found at:
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
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.
Open Babel 3.1 October 10, 2019 Open Babel 3.1