IndigoObject.smiles()

[Karen Karapetyan]

What type of SMILES does exactly this method return? Isomeric? Unique Isomeric/Absolute?

Ken

[Mikhail Rybalkin]

Hello Ken,

If you are talking in terms of definitions from http://www.daylight.com/dayhtml/doc/theory/theory.smiles.html then IndigoObject.smiles() returns "isomeric SMILES". IndigoObject.canonicalSmiles return "unique SMILES".

Best regards

Mikhail

[Karen Karapetyan]

Are there plans to implement absolute smiles?

[Mikhail Rybalkin]

I checked all definitions and actually IndigoObject.canonicalSmiles returns absolute smiles. It returns your canonical representation with isotopes and chirality.

[Kenneth (Karen) Karapetyan]

Thanks, Mikhail. It is confusing that it is called canonical.. Anyway, it would be useful to put this in the online API documentation.

Thanks,
Ken

phone: (240) 205-2004

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[Mikhail Rybalkin]

Hi Ken,

 Canonical SMILES is used quite a lot with the same meaning:
http://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system
http://www.opensmiles.org/spec/open-smiles-4-output.html
http://www.chemaxon.com/marvin/help/formats/smiles-doc.html

But I agree that should mention this in our documentation, and I've just added small remark in the documentation. Thank you for this remark!

With best regards,
Mikhail