Closed ClairePA closed 5 years ago
Toolkit is not able to create SMILES or Molfile from HELM with repeating units. So, molecular properties cannot be calculated.
Why is there a problem with it creating the SMILES or molfile? It shoudl be possible no?
DIscussed with Yohann. Novartis are having to export to an external tool to work around this problem. It would be great to have it fixed.
Tested and the webeditor seems to work OK, but the webservices page still gives me an error.
Retested and it is fine now. Close.
The molecule PEPTIDE1{A.G.A.C'5'.A}$$$$V2.0 is fully defined and it should be possible to calculate a mol weight, formula and canonical SMILES. however the webservices generate an error.