Provided by: openbabel_2.3.2+dfsg-2.2build1_amd64 bug


     obprop — print standard molecular properties


     obprop filename


     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

     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


           obprop pyridines.sdf


     babel(1), obchiral(1), obfit(1), obgrep(1), obrotate(1).

     The web pages for Open Babel can be found at: <>


     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 (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

      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.