SDF to mol2

From Rizzo_Lab
Revision as of 12:45, 10 December 2009 by Rashigoyal (talk | contribs)
Jump to: navigation, search

This can be done using MOE either in batch mode or using the GUI. Open the sdf file in the MOE database viewer and use the command DBV | Compute | Energy Minimize.

In command line or batch mode 'db_Minimize' command can be used. See the moe tutorial at file:///c:/moe/html/mdb/db3d.htm

You can add hydrogens, assign partial charges as well as convert the 2D molecule to 3D conformation using this. A force field has to be chosen first using the Potential command.