Chiral atom count

[haustedt]

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

[Franksch]

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

End

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.
Frank