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

  1. After opening the SDF as described above, you can choose File ‣ Export All Frames Separately in Animation window to output each structure as a separate file in the selected folder.
    • If you want to adjust bond lengths, add hydrogen, or do quick optimization for each structure in a SDF file, click Automation ‣ Check All of Animation window, then do File ‣ Export All Frames Separately or File ‣ Export Run the `SDF File.
    • If you want to output a Gaussian input file (gjf file), do Configure before executing File ‣ Export All Frames Separately.
  2. 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.
  3. If you select the folder you just output from Aggregate multiple files into SDF format, you can create the SDF file again.