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.Nd "generate 3D coordinates for a molecule"
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The obgen tool will generate 3D coordinates for molecules in a file
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(e.g. multi-molecule SMILES files). The resulting structure will be
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optimized using the given forcefield and checked for the
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lowest-energy conformer using a Monte Carlo search.
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Output will be sent to standard output in the SDF file format.
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If no filename is given, obgen will give all options including the
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available forcefields.
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.It Fl ff Ar forcefield
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View the possible options, including available forcefields:
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Generate 3D coordinates for the molecule(s) in file test.smi:
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Generate 3D coordinates for the molecule(s) in file test.smi using the
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.Dl "obgen -ff UFF test.smi"
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The web pages for Open Babel can be found at:
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<\fBhttp://openbabel.org/\fR>
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The web pages for Open Babel Molecular Mechanics can be found at:
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<\fBhttp://openbabel.org/wiki/Molecular_mechanics\fR>
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The obgen program was contributed by
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.An Tim Vandermeersch.
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Open Babel is developed by a cast of many, including currrent maintainers
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and innumerable others who have contributed fixes and additions.
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For more contributors to Open Babel, see
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<\fBhttp://openbabel.org/wiki/THANKS\fR>
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Copyright (C) 2007-2008 by Tim Vandermeersch.
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This program is free software; you can redistribute it and/or modify
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it under the terms of the GNU General Public License as published by
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the Free Software Foundation version 2 of the License.
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This program is distributed in the hope that it will be useful,
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but WITHOUT ANY WARRANTY; without even the implied warranty of
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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GNU General Public License for more details.