Provided by: openbabel_3.1.1+dfsg-9ubuntu5_amd64 bug

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: <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.

Open Babel 3.1                                    Oct 10, 2019                                         obprop(1)