Format and Converter Selection
Select 'from' and 'to' file formats in the 'Convert from/to' boxes, in either order. Typing where indicated
filters the options (case insensitive); for example, typing 'can' or 'NON' reduces the number of options to one:
'can: Canonical SMILES.' If you change your mind about a conversion, it is advisable to click on the 'Reset'
button. When both formats have been selected, converters able to carry out this conversion appear in the
'Conversion options' box along with an indication of conversion success (many conversions have not yet been
tested) and whether or not the converter is supported on this site. Selecting a converter displays information
about it, along with a link to a relevant website. Irrespective of the selected converter, an Open Babel
conversion is offered if it can be carried out. Clicking on the 'Yes' button takes us to the 'Conversion' page.
If a file format has not been found, or if there are no converters supporting a required conversion, please
click on 'Report Missing Format/Conversion' in the navigation bar.
Conversion
Open Babel
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. 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. If 2- or 3-dimensional atomic coordinates need to be
calculated (using Open Babel), 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. 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.
Atomsk
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.
Report Missing Format/Conversion
Select the type of report (missing file format or conversion) and then follow the instructions that appear.
Finally, click on 'Report.'
Provide feedback
To report issues other than missing formats or conversions, please click on the 'Feedback form' link. The form
will open in a new tab.
Accessibility
Select accessibility settings below as required, in any order. Each new setting immediately comes into effect
on this page only, in the first instance. Once the appearance of the page is satisfactory, clicking on the
'Apply' button applies the settings to the entire website. Leaving the page without clicking on 'Apply' results
in the changes being lost. Note that page appearance may vary slightly according to the browser used.
The colour options here are not compatible with the dark-mode toggle in the header bar. If a custom dark scheme
is desired, the appropriate colours can be selected in light-mode.
