Difference between revisions of "SDF to mol2"
From Rizzo_Lab
Rashigoyal (talk | contribs) |
Rashigoyal (talk | contribs) |
||
| (One intermediate revision by the same user not shown) | |||
| Line 1: | Line 1: | ||
This can be done using MOE either in batch mode or using the GUI. | 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. | 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. After MOE is done processing the database, you can export that field in 'mol2' format. | ||
Latest revision as of 11:46, 10 December 2009
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. After MOE is done processing the database, you can export that field in 'mol2' format.
