The webservices will not calculate properties for molecules with brackets

PistoiaHELM / HELMWebEditor

Web browser based editor for drawing HELM macromolecules.

MIT License

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The webservices will not calculate properties for molecules with brackets #182

Closed ClairePA closed 5 years ago

ClairePA commented 6 years ago

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.

MarkusWeisser commented 6 years ago

Toolkit is not able to create SMILES or Molfile from HELM with repeating units. So, molecular properties cannot be calculated.

ClairePA commented 6 years ago

Why is there a problem with it creating the SMILES or molfile? It shoudl be possible no?

ClairePA commented 6 years ago

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.

ClairePA commented 5 years ago

Tested and the webeditor seems to work OK, but the webservices page still gives me an error.

ClairePA commented 5 years ago

Retested and it is fine now. Close.