NAME
obdistgen – generate rough 3D coordinates for SMILES (or other 0D files)
SYNOPSIS
obdistgen filename
DESCRIPTION
Generates SDFs with distance geometry.
ENVIRONMENT
- OB_RANDOM_SEED
-
Seed for pseudo random number generator; random seed is used if unset or null. This feature is effective if Open Babel is built with -DOB_USE_OBRANDOMMT cpreprocessor flag (will be automatically enabled when version 4 is released).
EXAMPLES
obdistgen molecule.smi > molecule.sdf
Generate rough 3D coordinates for molecule.smi and write it to molecule.sdf
SEE ALSO
The web pages for Open Babel can be found at: <https://openbabel.org/>
AUTHORS
Open Babel is developed by a cast of many, including current maintainers Geoff Hutchison, Chris Morley, Michael Banck, and innumerable others who have contributed fixes and additions. For more contributors to Open Babel, see <https://openbabel.org/docs/Introduction/thanks.html>
COPYRIGHT
Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
Some portions Copyright (C) 2001-2007 by Geoffrey R. Hutchison and other contributors.
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.