Absolute Stereochemistry

Dear Experts,

I am sorry if I am missing an obvious solution, but I would like to know if there are functions for Instant JChem that count chiral centers based on their absolute stereochemistry.

I would a molecular descriptor that gives an integer value for the total number of S stereocenters in a molecule (or the total number of R stereocenters).

Thank you,

Chris

Dear
Chris,

You
can use Chemical Terms chiralCenterCount
or chiralCenters
in IJC to get information on chiral centers of an input
molecule. These terms do not differentiate the chiral center configuration;
i.e., counting only S or R chiral centers is not supported at present. We will consider this feature for future development.

Best regards,

Viktoria