obgen - Online in the Cloud

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