Fail to generate valid SMILES

partridgejiang / Kekule.js

A Javascript cheminformatics toolkit.

http://partridgejiang.github.io/Kekule.js

MIT License

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Fail to generate valid SMILES #187

Closed rustamzh closed 4 years ago

rustamzh commented 4 years ago

The SMILES string generated by the molecule on the picture is C/C=C//C=C/C. However, both rdkit and https://metamolecular.com/smidge/ recognize it as an invalid SMILES string (probably due to double forward slash). Can we do something with it?

P.S Interesting observation: if we remove one bond from molecule the generated SMILES is valid:

partridgejiang commented 4 years ago

@rustamzh, thanks a lot for the feedback. An fix has been made, please check the latest commit and dist files, :).

rustamzh commented 4 years ago

Thank you for the prompt fix!