Obprop

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, obchiral, obfit, obgrep, obrotate.

The web pages for Open Babel can be found at: <http://openbabel.sourceforge.net/>

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 the Contributor list

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, version 2, as published by the Free Software Foundation.

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.