3D cleaning with Gradient Optimization

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



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".