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@mwojcikowski mwojcikowski commented Dec 14, 2017

We are still missing docking phase (Vina) during generation of initial descriptors.

RF-Score v4 needs docked conformers. We need to add additional transformer functionality to a scorer method. Eventually we want to split _gen_pdbbind_desc to following methods:

  1. supply molecules/conformers
  2. transform input molecules (optionally, docking, some noise, etc)
  3. generate the descriptors

@mwojcikowski mwojcikowski changed the title Implement RF-Score v4 [WIP] Implement RF-Score v4 Jan 4, 2018
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