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

NAME

4     obgen — generate 3D coordinates for a molecule
5

SYNOPSIS

7     obgen [OPTIONS] filename
8

DESCRIPTION

10     The obgen tool will generate 3D coordinates for molecules in a file (e.g.
11     multi-molecule SMILES files). The resulting structure will be optimized
12     using the given forcefield and checked for the lowest-energy conformer
13     using a Monte Carlo search.  Output will be sent to standard output in
14     the SDF file format.
15

OPTIONS

17     If no filename is given, obgen will give all options including the avail‐
18     able forcefields.
19
20     -ff forcefield
21           Select the forcefield
22

EXAMPLES

24     View the possible options, including available forcefields:
25           obgen
26
27     Generate 3D coordinates for the molecule(s) in file test.smi:
28           obgen test.smi
29
30     Generate 3D coordinates for the molecule(s) in file test.smi using the
31     UFF forcefield:
32           obgen -ff UFF test.smi
33

SEE ALSO

35     obabel(1), obminimize(1), obconformer(1).
36
37     The web pages for Open Babel can be found at: <http://openbabel.org/>
38
39     The web pages for Open Babel Molecular Mechanics can be found at:
40     <http://openbabel.org/wiki/Molecular_mechanics>
41

AUTHORS

43     The obgen program was contributed by Tim Vandermeersch.
44
45     Open Babel is developed by a cast of many, including currrent maintainers
46     Geoff Hutchison, Chris Morley, Michael Banck, and innumerable others who
47     have contributed fixes and additions.  For more contributors to Open Ba‐
48     bel, see <http://openbabel.org/wiki/THANKS>
49

51     Copyright (C) 2007-2008 by Tim Vandermeersch.
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 WITH‐
58     OUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
59     FITNESS FOR A PARTICULAR PURPOSE.  See the GNU General Public License for
60     more details.
61
62Open Babel 3.1                   Oct 10, 2019                   Open Babel 3.1
Impressum