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epam / Indigo

Universal cheminformatics toolkit, utilities and database search tools
http://lifescience.opensource.epam.com
Apache License 2.0
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Tautomer Standardization #738

Open IGardocki opened 2 years ago

IGardocki commented 2 years ago

I am currently trying to standardize tautomerization of molecules, but it does not seem that the Indigo toolkit has this functionality. I found a forum post from 2011 saying it was expected to be implemented (https://forum.knime.com/t/tautomer-standardiser-node-required/1231) but it does not seem that it ever was.

For reference, I am looking for something similar to ChemAxon's Standardizer with the "tautomerize" option (https://docs.chemaxon.com/display/docs/tautomerize.md)

Does anyone know if there is an Indigo implementation of this sort of function?

MysterionRise commented 2 years ago

@IGardocki are you looking specifically for this functionality in KNIME node?

IGardocki commented 2 years ago

@MysterionRise Sorry, I feel like the first link may have added some confusion. No, I am looking for the functionality to standardize tautomerization with the Indigo library itself. There is currently an IndigoObject.standardize method with a variety of options (https://lifescience.opensource.epam.com/indigo/options/standardize.html), but none of these options seem to cover standardization of a molecule with regard to tautomerization, so I was not sure if there was another way to do this.