The following example scripts have been reworked to enable access to additional features of FastROCS TK:
Tversky sampling, shape-only searches, and basic alternative starting points can be accessed via the client without having to rerun or modify the server/proxy scripts. Users can submit a query as usual from the client adding the relevant flags. The new flags are:
- --alternativeStarts [inertialAtHeavyAtoms|inertialAtColorAtoms|subrocs|random [N]]
These scripts are not backwards compatible. The behavior of running server/proxy/client scripts with mismatched versions is undefined. In order to use the new client flags, ensure that the server and proxy scripts are also updated to this version.
Warnings that are thrown for Tversky and Tanimoto scores greater than 1.0 have been simplified. Messages showing the actual Tversky/Tanimoto calculation are now Debug-level messages.