1obprop(1)                   User's Reference Manual                  obprop(1)
2

NAME

4     obprop — print standard molecular properties
5

SYNOPSIS

7     obprop filename
8

DESCRIPTION

10     The obprop program is a tool to print a set of standard molecular proper‐
11     ties for all molecules in a file. It also serves as example code for
12     using the Open Babel library (libopenbabel).
13
14     Output format includes:
15     name [Name]
16     formula [Formula]
17     mol_weight [Molecular Weight]
18     exact_mass [Isotopic Mass]
19     canonical_SMILES [String]
20     num_atoms [Number]
21     num_bonds [Number]
22     num_residues [Number]
23     sequence [Residue Sequence]
24     num_rings [Number of Rings (by SSSR)]
25     logP [Number (octanol-water partition)]
26     PSA [Number (topological polar surface area)]
27     MR [Number (molar refractivity)]
28     $$$
29
30     The "$$$" is the separator between multiple molecular entries in a file
31

EXAMPLES

33           obprop pyridines.sdf
34

SEE ALSO

36     babel(1), obchiral(1), obfit(1), obgrep(1), obrotate(1).
37
38     The web pages for Open Babel can be found at: <http://openbabel.org/>
39

AUTHORS

41     The obprop program was contributed by Fabien Fontaine
42
43     Open Babel is developed by a cast of many, including currrent maintainers
44     Geoff Hutchison, Chris Morley, Michael Banck, and innumerable others who
45     have contributed fixes and additions.  For more contributors to Open
46     Babel, see <http://openbabel.org/wiki/THANKS>
47

49     Copyright (C) 2003 by Fabien Fontaine
50     Some portions Copyright (C) 2004-2007 by Geoffrey R. Hutchison and other
51     contributors.
52
53      This program is free software; you can redistribute it and/or modify it
54     under the terms of the GNU General Public License as published by the
55     Free Software Foundation version 2 of the License.
56
57      This program is distributed in the hope that it will be useful, but
58     WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABIL‐
59     ITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public
60     License for more details.
61
62Open Babel 2.2                   July 4, 2008                   Open Babel 2.2
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