Count of number of stereocenters with AND configuration

#1

Hi,

Can you please let me know on how to calculate the number of stereocenters with AND configurations. I was able to calculate the number of stereocenters with ABS and OR configurations using knownResolvedCenters and unknownResolvedCenters .

Thanks,
Shiva

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#2

Hi Shiva,

You can get the number of enhanced stereochemistry centers by using the Chemical Terms node with the stereoAnalysis() function. Be sure to set the output column type to String. The output of that node can then be parsed with the String Manipulation node with the expression count($stereoAnalysis$,“AND” )
ChemicalTerms

Here is sample output:
ChemicalTermsOutput

Hope this helps.

Tim

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#3

Hi Tim,

Thanks a lot. It worked.

Regards,
Shiva

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