Figure 3.
Schematic showing D3N procedure for accepting new fragments. For every molecule at each layer of growth, multiple descriptors are calculated. If all descriptors fall within the user-defined ranges, the partially-grown molecule is accepted and sent to the next layer of growth. If one or more descriptors are outside the target range, a soft-cutoff (Metropolis-like) scheme is applied in which there is a finite probability that the molecule could be sent to the next layer.