Generating smiles

Hello,

when editing a new chemical terms field to generate the smiles, there are different expressions possible. For example, one can enter   molFormat('smiles') but also  molString('smiles'). Are there additional possibilites to get smiles and what are the differences among those expressions?

If there should be a document with explanations, I haven't found so far, please give me a link.

Concerning the InChI, I found a message that it wasn't recommended to use the molString('inchi') expression as it was likely to produce errors. Does this problem still exist?

 

Thank you very much

Andreas Genest

Documentation: Chemical Terms Reference Tables.

molFormat('smiles') and molString('smiles') functions are equivalent, see http://www.chemaxon.com/marvin/help/chemicalterms/EvaluatorFunctions.html#molstringdesc

molString('inchi') calls the InChi export module, which is constantly improving. Please check the history of changes to see if that InChi error was fixed.

Zsolt