10.4. Editing an SDF file¶
SDF files are widely used in material informatics and machine learning.
10.4.1. Visualization of SDF file¶
If you select a SDF file from Open and open it, Animation window will be displayed and you can check each structure in the SDF file in turn.
10.4.2. Editing an SDF file¶
- After opening the SDF as described above, you can choose Animation window to output each structure as a separate file in the selected folder.
in
- If you want to adjust bond lengths, add hydrogen, or do quick optimization for each structure in a SDF file, click Animation window, then do or .
of- If you want to output a Gaussian input file (gjf file), do Configure before executing .
- Then drag and drop a file corresponding to each structure into Open or Winmostar to open it, edit it, and save it from Save to overwrite it.
- If you select the folder you just output from Aggregate multiple files into SDF format, you can create the SDF file again.