Unable to see enhanced stereochemistry in structures

#1

Hi,

I am trying to identify the presence of enhanced stereochemistry in my structure. But when i read it using SDF reader followed by converting the compound into canonical tautomer, i am not able to see the AND or ABS or OR using Chemical terms node (stereanalysis()).

Can you please let me know how to enable stereochemistry in my compounds and then identify the chiral center definition?

Thanks,
Shiva

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#2

Hi Shiva,

If your input structure has enhanced stereochemistry, calculating the canonical tautomer should not change that. If your input structure does not have enhanced stereochemistry, but does have wedged/hashed bonds and/or Absolute flags, then using the Standardizer node with the Convert to Enhanced Stereo action should help.

I don’t think I can provide much more guidance without additional details. Do you have a specific example?

Tim

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