Conversion

Select flags and options for the file formats

One or more input or output flags may be selected if required (command click [Mac] or control click [Windows] for multiple select box selections). To undo all selections in a box, click just underneath the final option. Ticking a check box reveals a text box for entry of required information, along with further explanation if available.

Zero to two option flag select boxes and zero to two sets of option flag check boxes may be displayed, depending on the conversion and the degree of completion of the database. Further information may be displayed underneath the select boxes if available.

Select coordinate generation mode

If 2- or 3-dimensional atomic coordinates need to be calculated (e.g., if they do not already exist in the input file), select “2D” or “3D” and a speed/accuracy option (“fastest” is least accurate). Note that this calculation is not appropriate for all file formats, so in these cases selections will be ignored.

Upload the file and run the conversion

Click on “Choose file” and then select an input file of the correct format (and extension). Clicking on “Convert” uploads and converts the file. The output file is automatically downloaded, along with a log file.

If any issues are encountered (e.g., the output file does not download), please click on “Provide Feedback” in the navigation bar.