Guest-centered atomic-property labeled radial distribution function (APRDF)#
This featurizer builds on the APRDF featurizer, but instead of using the correlations between all atoms, it only considers the ones between the guest and all host atoms (within some cutoff distance).
\[\operatorname{RDF}^{P}(R)=f \sum_{i, j}^{\text {all atom pairs }} P_{i} P_{j} \mathrm{e}^{-B\left(r_{i j}-R\right)^{2}}\]
Based on APRDF described in [Fernandez2013]. |
