This is the command obgen that can be run in the OnWorks free hosting provider using one of our multiple free online workstations such as Ubuntu Online, Fedora Online, Windows online emulator or MAC OS online emulator
PROGRAM:
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
Use obgen online using onworks.net services
