New empirical scoring functions

[Marawan Ahmed]

Hello Pozdrawiam,

Just wondering if you had the chance to implement any of the empirical scoring functions in the new ODDT version, I can see there was a plane to do so from one year. It will be great if ODDT has an additional empirical scoring function besides the ML functions that are already implemented...

cheers..Marwan

[Maciek Wójcikowski]

Hi Marwan,

Thanks for the interest in ODDT, I hope you found it useful. As for now the only stable empirical scoring function is Autodock Vina. We have a plan to finish the Xscore one (at least one of its variants), but it has low priority, as there is little advantage to the current implementation. We might provide a wrapper to the binaries of other SFs which are usually easier to code, but still have little added value. If you have time or students willing to implement these features, then I'd strongly recommend it.

Best wishes,

Maciek

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Pozdrawiam,  |  Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl

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