User a9d76a1173
21-11-2011 21:08:26
How do I set 3D cleaning method to Gradient Optimization using API??
I can see molecule.clean(3,"S{fine}")
fast,fine,nofault or conformers
No option for Gradient Optimization..this is the only viable option for cleaning in 3D for some 2D SDF structures downloaded from PubChem
Thanks.
Lochana
ChemAxon 8b644e6bf4
23-11-2011 08:25:01
Dear Lochana,
You can use option "c2o1" to invoke gradient optimization only. This disables coordinate generation at all and only a geometry optimization of the input structure will be done.
More detailed documentation on the option string format is available through the help available from "molconvert" command line tool by executing "molconvert -H3D".
Regards,
Gabor