obgen (1) - Linux Man Pages
obgen: generate 3D coordinates for a molecule
NAMEobgen - generate 3D coordinates for a molecule
SYNOPSIS[OPTIONS ] filename
DESCRIPTIONThe 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.
OPTIONSIf no filename is given, obgen will give all options including the available forcefields.
- -ff forcefield
- Select the forcefield
View the possible options, including available forcefields:
Generate 3D coordinates for the molecule(s) in file test.smi:
Generate 3D coordinates for the molecule(s) in file test.smi using the UFF forcefield:
"obgen -ff UFF test.smi"
AUTHORSThe obgen program was contributed by An Tim Vandermeersch.
An -nosplit Open Babel is developed by a cast of many, including currrent maintainers An Geoff Hutchison , An Chris Morley , An Michael Banck , and innumerable others who have contributed fixes and additions. For more contributors to Open Babel, see <http://openbabel.org/wiki/THANKS>
COPYRIGHTCopyright (C) 2007-2008 by Tim Vandermeersch.