PETRA Online Service - Single Molecule via SMILES

Please fill the form

Please enter your e-mail adress:

Please enter a SMILES string or press Molecule Editor:
Please choose a property to be calculated:
Molecular Properties All available molecular properties will be calculated PETRA manual in a new window.
Bond Properties
Atomic Properties
All Properties

How to use this service?

  • Please give us your correct e-mail adress.
  • Enter a structure as SMILES string directly in the according field, or
  • press the Molecule Editor button to start a JAVA molecular editor (courtesy of Dr. Peter Ertl, Novartis Crop Protection AG, Basel, Switzerland)
  • Choose the property you wish to calculate:
    • Molecule properties - all molecular properties will be calculated.
    • Bond properties - select the exact property you are interested in.
    • Atom properties - select the exact property you are interested in.
    • All properties - all atom, bond and molecular properties will be calculatedyou and the result will be available as downloadable CTX file.
  • Press "Submit" - the results will be displayed in a new browser window.

For detailed description of the available properties you may read the manual in either HTML or PDF format.