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 File and open it, Animation display area 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 display area 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 display area, 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 File 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.