EZ Double bond

[shiva]

Hi,

Can you please let me know is there a way to identify whether a molecule has ez bonds count? Also, is it possible to remove stereochemistry from a molecule (change the stereocenter into flat bonds)?

Thanks,
Shiva

[tparrott]

Hi Shiva,

The Topology Analysis node has an option for getting the Stereo double bond count. This will return the number of double bonds with defined E or Z stereochemistry.

Another option is to use the Chemical Terms node with the stereoAnalysis() expression. The output will contain the E or Z designation for each double bond with defined stereochemistry, and “WIGGLY” for double bonds with undefined stereochemistry. Note that double bonds without any stereochemistry (e.g. terminal alkenes) are not included in the output. See the attached sample workflow.

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To answer your second question, you can remove stereochemistry from a structure by using the Standardizer node with the Clear Stereo option.

Tim

Stereo_DoubleBonds_Analysis.knwf (27.2 KB)

[shiva]

Thanks Tim. Works perfectly for me.