Chiral atom count

Is there an easy way to count chiral atoms per molecule?

Hi Lars

Here is an answer that we got from the Schrödinger Support team.
"Thank you for your question. I was asked to inform you how to generate a property for the number of chiral centers for each structure in a file using Knime and the Schrodinger extensions.
I will do so here.

This example uses the “LigParse” node. You will need a filter file. It should be as follows.

Filtering using LigParse

Num chiral centers >=0


Use the lines above as the “Criteria file” in the Knime LigParse node configuration. After execute the node, the results will have a property “Num chiral centers”. "

I hope this helps.
Let me know if it worked.

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