Man page - obgen(1)

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Manual

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NAME

obgen — generate 3D coordinates for a molecule

SYNOPSIS

obgen [ OPTIONS ] filename

DESCRIPTION

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

OPTIONS

If no filename is given, obgen will give all options including the available forcefields.

-ff forcefield

Select the forcefield

EXAMPLES

View the possible options, including available forcefields:

obgen

Generate 3D coordinates for the molecule(s) in file test.smi:

obgen test.smi

Generate 3D coordinates for the molecule(s) in file test.smi using the UFF forcefield:

obgen -ff UFF test.smi

SEE ALSO

obabel (1), obminimize (1), obconformer (1).

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

The web pages for Open Babel Molecular Mechanics can be found at: < http://openbabel.org/wiki/Molecular_mechanics >

AUTHORS

The obgen program was contributed by Tim Vandermeersch.

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

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 obgen (1)