Difference between revisions of "SDF to mol2"
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In command line or batch mode 'db_Minimize' command can be used. See the moe tutorial at file:///c:/moe/html/mdb/db3d.htm | 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. | + | 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.
